Saphenamycin , CAS No.634600-55-8

CAS: 634600-55-8 Cat. No.: S1022953 Molecular Weight: 402.400

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)O)C(=O)OC(C)C2=C3C(=CC=C2)N=C4C(=N3)C=CC=C4C(=O)O
• IUPAC Name: 6-[1-(2-hydroxy-6-methylbenzoyl)oxyethyl]phenazine-1-carboxylic acid
• InChIKey: AXHGAUSFRHOIGV-UHFFFAOYSA-N
• INCHI: 1S/C23H18N2O5/c1-12-6-3-11-18(26)19(12)23(29)30-13(2)14-7-4-9-16-20(14)24-17-10-5-8-15(22(27)28)21(17)25-16/h3-11,13,26H,1-2H3,(H,27,28)
• Molecular Weight: 402.400

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: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Benzoyl derivatives Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyrazines Dicarboxylic acids and derivatives Vinylogous acids Heteroaromatic compounds Carboxylic acid esters Carboxylic acids Azacyclic compounds Organic oxides Organopnictogen compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenazine - O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Benzenoid - Pyrazine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - 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: phenazines

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: 402.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 402.122 Da
• Monoisotopic Mass: 402.122 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1