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Showing metabocard for 2-Chloro-6-(1-piperazinyl)pyrazine (HMDB0247163)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:10:36 UTC
Update Date2021-09-26 22:56:40 UTC
HMDB IDHMDB0247163
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Chloro-6-(1-piperazinyl)pyrazine
Description2-Chloro-6-(1-piperazinyl)pyrazine, also known as MK212 CPD or CPP, belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on 2-Chloro-6-(1-piperazinyl)pyrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-6-(1-piperazinyl)pyrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-6-(1-piperazinyl)pyrazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)


  Mrv1652310201623222D          

 13 14  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)

HMDB0247163
     RDKit          3D
2-Chloro-6-(1-piperazinyl)pyrazine
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.2154    1.7141   -1.8116 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.7437   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.0295    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.7252    1.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.7877    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.0729    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -0.1012   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.6831   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.1025   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.1265   -0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.7356    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.9146    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.6655   -0.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.0832    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.3788    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.6175   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.1201   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.7438   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6295    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.7461   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -1.7358    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.1317    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.0001    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.6761    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  2  0
 13  2  1  0
 12  7  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)


  Mrv1652310201623222D          

 13 14  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247163

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=NC(=CN=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2

> <INCHI_KEY>
CJAWPFJGFFNXQI-UHFFFAOYSA-N

> <FORMULA>
C8H11ClN4

> <MOLECULAR_WEIGHT>
198.65

> <EXACT_MASS>
198.0672241

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.724749680620203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-6-(piperazin-1-yl)pyrazine

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.5286958456666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.726346565966693

> <JCHEM_POLAR_SURFACE_AREA>
41.050000000000004

> <JCHEM_REFRACTIVITY>
53.107800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-(piperazin-1-yl)pyrazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)

HMDB0247163
     RDKit          3D
2-Chloro-6-(1-piperazinyl)pyrazine
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.2154    1.7141   -1.8116 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.7437   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.0295    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.7252    1.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.7877    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.0729    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -0.1012   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.6831   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.1025   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.1265   -0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.7356    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.9146    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.6655   -0.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.0832    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.3788    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.6175   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.1201   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.7438   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6295    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.7461   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -1.7358    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.1317    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.0001    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.6761    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  2  0
 13  2  1  0
 12  7  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    7 Cl   UNK     0       1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8    2    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)

COMPND    HMDB0247163
HETATM    1 CL1  UNL     1       4.215   1.714  -1.812  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.243   0.744  -0.718  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.916   0.029   0.255  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.191  -0.725   1.109  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.848  -0.788   1.025  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.167  -0.073   0.051  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.244  -0.101  -0.084  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.842   0.683  -1.135  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.227   1.102  -0.624  1.00  0.00           C  
HETATM   10  N3  UNL     1      -2.956  -0.127  -0.396  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.461  -0.736   0.789  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.980  -0.915   0.842  1.00  0.00           C  
HETATM   13  N4  UNL     1       1.917   0.665  -0.780  1.00  0.00           N  
HETATM   14  H1  UNL     1       5.006   0.083   0.319  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.240  -1.379   1.689  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.308   1.618  -1.353  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.948   0.120  -2.089  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.671   1.744  -1.396  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.038   1.630   0.338  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.877  -0.746  -1.231  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.968  -1.736   0.919  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.848  -0.132   1.662  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.713  -2.000   0.720  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.663  -0.676   1.901  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   13
CONECT    3    4   14
CONECT    4    5    5
CONECT    5    6   15
CONECT    6    7   13   13
CONECT    7    8   12
CONECT    8    9   16   17
CONECT    9   10   18   19
CONECT   10   11   20
CONECT   11   12   21   22
CONECT   12   23   24
END
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SMILES for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)

ClC1=NC(=CN=C1)N1CCNCC1
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INCHI for HMDB0247163 (2-Chloro-6-(1-piperazinyl)pyrazine)

InChI=1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MK212 CPDHMDB
CPPHMDB
6-Chloro-2-(1-piperazinyl)pyrazine, monohydrochlorideHMDB
6-Chloro-2-(1-piperazinyl)pyrazineHMDB
2-Chloro-6-(1-piperazinyl)pyrazineMeSH
Chemical FormulaC8H11ClN4
Average Molecular Weight198.65
Monoisotopic Molecular Weight198.0672241
IUPAC Name2-chloro-6-(piperazin-1-yl)pyrazine
Traditional Name2-chloro-6-(piperazin-1-yl)pyrazine
CAS Registry NumberNot Available
SMILES
ClC1=NC(=CN=C1)N1CCNCC1
InChI Identifier
InChI=1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
InChI KeyCJAWPFJGFFNXQI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-arylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Dialkylarylamine
  • Aminopyrazine
  • Aryl chloride
  • Aryl halide
  • Pyrazine
  • Imidolactam
  • Heteroaromatic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Azacycle
  • Organopnictogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.97ALOGPS
logP0.53ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)8.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.11 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.33730932474
DeepCCS[M-H]-139.96630932474
DeepCCS[M-2H]-175.08430932474
DeepCCS[M+Na]+149.830932474
AllCCS[M+H]+143.232859911
AllCCS[M+H-H2O]+139.032859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-142.132859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Chloro-6-(1-piperazinyl)pyrazineClC1=NC(=CN=C1)N1CCNCC12270.7Standard polar33892256
2-Chloro-6-(1-piperazinyl)pyrazineClC1=NC(=CN=C1)N1CCNCC11722.0Standard non polar33892256
2-Chloro-6-(1-piperazinyl)pyrazineClC1=NC(=CN=C1)N1CCNCC11815.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Chloro-6-(1-piperazinyl)pyrazine,1TMS,isomer #1C[Si](C)(C)N1CCN(C2=CN=CC(Cl)=N2)CC11910.9Semi standard non polar33892256
2-Chloro-6-(1-piperazinyl)pyrazine,1TMS,isomer #1C[Si](C)(C)N1CCN(C2=CN=CC(Cl)=N2)CC11950.4Standard non polar33892256
2-Chloro-6-(1-piperazinyl)pyrazine,1TMS,isomer #1C[Si](C)(C)N1CCN(C2=CN=CC(Cl)=N2)CC12652.0Standard polar33892256
2-Chloro-6-(1-piperazinyl)pyrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(C2=CN=CC(Cl)=N2)CC12129.2Semi standard non polar33892256
2-Chloro-6-(1-piperazinyl)pyrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(C2=CN=CC(Cl)=N2)CC12187.4Standard non polar33892256
2-Chloro-6-(1-piperazinyl)pyrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(C2=CN=CC(Cl)=N2)CC12859.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rf-6900000000-55837c491e3d8fe3ca5f2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 10V, Positive-QTOFsplash10-0002-0900000000-7693b98ca02ed035af8d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 20V, Positive-QTOFsplash10-0002-0900000000-93d8647ea1a51a569c742017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 40V, Positive-QTOFsplash10-02tl-9200000000-afb57e85ff33ac70d6352017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 10V, Negative-QTOFsplash10-0002-0900000000-ac4037cdd6a41ed9c14a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 20V, Negative-QTOFsplash10-0002-0900000000-4f2e3d2ef84287510eeb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 40V, Negative-QTOFsplash10-000f-9300000000-0b776e9319007511857f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 10V, Positive-QTOFsplash10-0002-0900000000-90103d288430929083b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 20V, Positive-QTOFsplash10-0002-0900000000-0be2bdd2cd973e41ae1e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 40V, Positive-QTOFsplash10-0006-5900000000-54ffe4d59eb69263b09b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 10V, Negative-QTOFsplash10-0002-0900000000-b6a32700e0e1037e8d142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 20V, Negative-QTOFsplash10-000t-3900000000-9db4b8b26cb33bf5faac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-6-(1-piperazinyl)pyrazine 40V, Negative-QTOFsplash10-001i-9700000000-6fa654f8471cb78638ef2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12111
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID97104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMK-212
METLIN IDNot Available
PubChem Compound107992
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]