6-(Hydroxymethyl)-9-methoxyphenazine-1-carboxylic acid , CAS No.489-76-9

CAS: 489-76-9 Cat. No.: H1297157 PubChem CID: 120266

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)CO
• IUPAC Name: 6-(hydroxymethyl)-9-methoxyphenazine-1-carboxylic acid
• InChIKey: TVCSLGBWHLPONF-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O4/c1-21-11-6-5-8(7-18)12-14(11)17-13-9(15(19)20)3-2-4-10(13)16-12/h2-6,18H,7H2,1H3,(H,19,20)
• Isomeric SMILES: COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)CO
• Alternate CAS: 489-76-9
• PubChem CID: 120266
• MeSH Entry Terms: LL 14I352beta;LL-14I352-beta

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinoxalines
          • Level6 Phenazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinoxalines
• Direct Parent: Phenazines and derivatives
• Alternative Parents: Anisoles Alkyl aryl ethers Pyrazines Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenazine - Anisole - Alkyl aryl ether - Pyrazine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organic oxide - Aromatic alcohol - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 284.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 284.08 Da
• Monoisotopic Mass: 284.08 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1