phenazine-1-carboxylic acid

• ChemBase ID: 73393
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c2c(nc3cccc(c13)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1cccc2c1nc1ccccc1n2
• InChI: InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
• InChIKey: JGCSKOVQDXEQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenazine-1-carboxylic acid
• IUPAC Traditional name: phenazine-1-carboxylic acid
• Synonyms: Phenazinecarboxylic Acid; NSC 15851; Phenazine-α-carboxylic Acid; Shenqinmycin; Tubermycin B; 1-Phenazinecarboxylic Acid; Phenazine-1-carboxylic acid; 1-Carboxyphenazine

Database IDs

• CAS Number: 2538-68-3
• MDL Number: MFCD00185184
• PubChem SID: 162038313
• PubChem CID: 95069

CALCULATED PROPERTIES

• Acid pKa: 2.8526192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1050522
• LogD (pH = 7.4): -0.7735934
• Log P: 2.7178388
• Molar Refractivity: 60.4128 cm^3
• Polarizability: 25.936163 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - P295325

A microorganism based antimicrobial with high efficiency, low toxicity and good environmental compatibility. A key effective component of the pesticide M18.

REFERENCES

• Chen, Y. et al.: Sci China, Ser. C Life Sci., 51, 174 (2008)
• Xu, Y. et al.: Jin. Yu Zhuan. Huax., 12, 8 (2008)
• Badria, F.A. et al.: Scient. Pharmac., 62, 355 (2008)