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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:41:21 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240720
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-7-methoxy-3H-phenoxazin-3-one
Description2-Amino-7-methoxy-3H-phenoxazin-3-one belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Based on a literature review a small amount of articles have been published on 2-Amino-7-methoxy-3H-phenoxazin-3-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H10N2O3
Average Molecular Weight242.234
Monoisotopic Molecular Weight242.06914219
IUPAC Name2-amino-7-methoxy-3H-phenoxazin-3-one
Traditional Name2-amino-7-methoxyphenoxazin-3-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)N=C1C=C(N)C(=O)C=C1O2
InChI Identifier
InChI=1S/C13H10N2O3/c1-17-7-2-3-9-12(4-7)18-13-6-11(16)8(14)5-10(13)15-9/h2-6H,14H2,1H3
InChI KeyDDHPPCVMQOXUFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassPhenoxazines
Direct ParentPhenoxazines
Alternative Parents
Substituents
  • Phenoxazine
  • Anisole
  • Alkyl aryl ether
  • Primary aromatic amine
  • Benzenoid
  • Heteroaromatic compound
  • Cyclic ketone
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP1.08ALOGPS
logP1.04ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)19.95ChemAxon
pKa (Strongest Basic)-0.016ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.91 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.03 m³·mol⁻¹ChemAxon
Polarizability24.54 ųChemAxon
Number of Rings3ChemAxon
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]+158.36730932474
DeepCCS[M-H]-156.00930932474
DeepCCS[M-2H]-188.89530932474
DeepCCS[M+Na]+164.46130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-7-methoxy-3H-phenoxazin-3-oneCOC1=CC2=C(C=C1)N=C1C=C(N)C(=O)C=C1O23483.0Standard polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-oneCOC1=CC2=C(C=C1)N=C1C=C(N)C(=O)C=C1O22535.0Standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-oneCOC1=CC2=C(C=C1)N=C1C=C(N)C(=O)C=C1O22708.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-7-methoxy-3H-phenoxazin-3-one,1TMS,isomer #1COC1=CC=C2N=C3C=C(N[Si](C)(C)C)C(=O)C=C3OC2=C12857.6Semi standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,1TMS,isomer #1COC1=CC=C2N=C3C=C(N[Si](C)(C)C)C(=O)C=C3OC2=C12747.0Standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,1TMS,isomer #1COC1=CC=C2N=C3C=C(N[Si](C)(C)C)C(=O)C=C3OC2=C13565.4Standard polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,2TMS,isomer #1COC1=CC=C2N=C3C=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C=C3OC2=C12796.8Semi standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,2TMS,isomer #1COC1=CC=C2N=C3C=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C=C3OC2=C12811.3Standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,2TMS,isomer #1COC1=CC=C2N=C3C=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C=C3OC2=C13229.5Standard polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,1TBDMS,isomer #1COC1=CC=C2N=C3C=C(N[Si](C)(C)C(C)(C)C)C(=O)C=C3OC2=C13102.6Semi standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,1TBDMS,isomer #1COC1=CC=C2N=C3C=C(N[Si](C)(C)C(C)(C)C)C(=O)C=C3OC2=C12944.3Standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,1TBDMS,isomer #1COC1=CC=C2N=C3C=C(N[Si](C)(C)C(C)(C)C)C(=O)C=C3OC2=C13597.8Standard polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,2TBDMS,isomer #1COC1=CC=C2N=C3C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C=C3OC2=C13186.0Semi standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,2TBDMS,isomer #1COC1=CC=C2N=C3C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C=C3OC2=C13219.2Standard non polar33892256
2-Amino-7-methoxy-3H-phenoxazin-3-one,2TBDMS,isomer #1COC1=CC=C2N=C3C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C=C3OC2=C13326.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-7-methoxy-3H-phenoxazin-3-one 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-Amino-7-methoxy-3H-phenoxazin-3-one 10V, Negative-QTOFsplash10-0006-0090000000-705fd318e15addffe64b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-7-methoxy-3H-phenoxazin-3-one 20V, Negative-QTOFsplash10-0006-0090000000-cdb21f6ab6ad68b8028c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-7-methoxy-3H-phenoxazin-3-one 40V, Negative-QTOFsplash10-0002-0950000000-d56b9cf92558d576e21b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-7-methoxy-3H-phenoxazin-3-one 10V, Positive-QTOFsplash10-0006-0090000000-fe1c5c5c2f2c79e284172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-7-methoxy-3H-phenoxazin-3-one 20V, Positive-QTOFsplash10-0006-0090000000-fe1c5c5c2f2c79e284172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-7-methoxy-3H-phenoxazin-3-one 40V, Positive-QTOFsplash10-060c-1950000000-de3b86e4155dec9135d02021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4418135
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5251220
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 ReferencesNot Available