5-methyl-phenazine-1-carboxylate (PAMDB110353)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110353
Identification
Name: 5-methyl-phenazine-1-carboxylate
Description:An iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 5-methyl-phenazine-1-carboxylic acid
Chemical Formula: C14H10N2O2
Average Molecular Weight: 239.0820526077
Monoisotopic Molecular Weight: 239.0820526077
InChI Key: WBQUROCKWAJPFB-UHFFFAOYSA-N
InChI: InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3
CAS number: Not Available
IUPAC Name:5-methylphenazin-5-ium-1-carboxylate
Traditional IUPAC Name: Not Available
SMILES:C[N+]1(=C3(C=CC=C(C(=NC2(C=CC=CC1=2))3)C(=O)[O-]))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Diazanaphthalenes
Sub ClassBenzodiazines
Direct Parent Phenazines and derivatives
Alternative Parents
Substituents
  • Phenazine
  • Pyrazine
  • Pyrazinium
  • Benzenoid
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic salt
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • iminium betaine, phenazine (CHEBI:62221)
  • a secondary metabolite (CPD-12869)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight238.246 g/molPubChem
XLogP3-AA2.9 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count0 PubChem
Exact Mass238.074 g/molPubChem
Monoisotopic Mass238.074 g/molPubChem
Topological Polar Surface Area56.9 A^2PubChem
Heavy Atom Count18 PubChem
Formal Charge0 PubChem
Complexity328 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI62221
PubChem50986167