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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:09:09 UTC

Update Date

2021-09-26 22:51:20 UTC

HMDB ID

HMDB0243942

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Methylpiperazine

Description

1-methylpiperazine belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group. Based on a literature review a significant number of articles have been published on 1-methylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methylpiperazine 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Methylpiperazine dihydrochloride	MeSH
1-Methylpiperazine hydrochloride	MeSH
1-Methylpiperazine monohydrochloride	MeSH

Chemical Formula

C₅H₁₂N₂

Average Molecular Weight

100.165

Monoisotopic Molecular Weight

100.100048394

IUPAC Name

1-methylpiperazine

Traditional Name

piperazine, 1-methyl-

CAS Registry Number

Not Available

SMILES

CN1CCNCC1

InChI Identifier

InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3

InChI Key

PVOAHINGSUIXLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-methylpiperazines

Alternative Parents

Substituents

N-methylpiperazine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.92	ALOGPS
logP	-0.35	ChemAxon
logS	0.83	ALOGPS
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.74 m³·mol⁻¹	ChemAxon
Polarizability	11.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	124.239	30932474
DeepCCS	[M-H]-	122.282	30932474
DeepCCS	[M-2H]-	157.658	30932474
DeepCCS	[M+Na]+	132.244	30932474
AllCCS	[M+H]+	119.1	32859911
AllCCS	[M+H-H2O]+	114.1	32859911
AllCCS	[M+NH4]+	123.8	32859911
AllCCS	[M+Na]+	125.1	32859911
AllCCS	[M-H]-	123.2	32859911
AllCCS	[M+Na-2H]-	126.6	32859911
AllCCS	[M+HCOO]-	130.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methylpiperazine	CN1CCNCC1	1280.8	Standard polar	33892256
1-Methylpiperazine	CN1CCNCC1	852.5	Standard non polar	33892256
1-Methylpiperazine	CN1CCNCC1	849.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methylpiperazine,1TMS,isomer #1	CN1CCN([Si](C)(C)C)CC1	1046.0	Semi standard non polar	33892256
1-Methylpiperazine,1TMS,isomer #1	CN1CCN([Si](C)(C)C)CC1	1090.6	Standard non polar	33892256
1-Methylpiperazine,1TMS,isomer #1	CN1CCN([Si](C)(C)C)CC1	1532.2	Standard polar	33892256
1-Methylpiperazine,1TBDMS,isomer #1	CN1CCN([Si](C)(C)C(C)(C)C)CC1	1270.3	Semi standard non polar	33892256
1-Methylpiperazine,1TBDMS,isomer #1	CN1CCN([Si](C)(C)C(C)(C)C)CC1	1288.4	Standard non polar	33892256
1-Methylpiperazine,1TBDMS,isomer #1	CN1CCN([Si](C)(C)C(C)(C)C)CC1	1714.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methylpiperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-059e-9000000000-059b5a1c4ce488eb2396	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methylpiperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 10V, Positive-QTOF	splash10-0udi-0900000000-4095060322f792d32755	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 20V, Positive-QTOF	splash10-0udi-7900000000-880e5b133c2cf6ce99ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 40V, Positive-QTOF	splash10-052f-9000000000-7e064778ddb26828757e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 10V, Negative-QTOF	splash10-0002-9000000000-28787e879bfdd13a77ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 20V, Negative-QTOF	splash10-0002-9000000000-3e32e0701ee69217194c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 40V, Negative-QTOF	splash10-0006-9000000000-da418fb150bc5a905d98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 10V, Positive-QTOF	splash10-0udi-0900000000-b32c6166ac9fe950945d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 20V, Positive-QTOF	splash10-0udi-7900000000-c71b0d0c988c9a0a3ca3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 40V, Positive-QTOF	splash10-0abc-9000000000-77cb3f0911b14658d2f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 10V, Negative-QTOF	splash10-0002-9000000000-29c1d1e7999d05bf3911	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 20V, Negative-QTOF	splash10-0002-9000000000-a23820e3abd105c72694	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylpiperazine 40V, Negative-QTOF	splash10-0007-9000000000-da22afcfacb83b30d369	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

48024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 1-Methylpiperazine (HMDB0243942)

MOL for HMDB0243942 (1-Methylpiperazine)

3D MOL for HMDB0243942 (1-Methylpiperazine)

3D SDF for HMDB0243942 (1-Methylpiperazine)

3D-SDF for HMDB0243942 (1-Methylpiperazine)

PDB for HMDB0243942 (1-Methylpiperazine)

3D PDB for HMDB0243942 (1-Methylpiperazine)

SMILES for HMDB0243942 (1-Methylpiperazine)

INCHI for HMDB0243942 (1-Methylpiperazine)

Structure for HMDB0243942 (1-Methylpiperazine)

3D Structure for HMDB0243942 (1-Methylpiperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra