7-methoxy-9-methylphenazine-1-carboxylic acid

• ChemBase ID: 76936
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: n1c2c(nc3c(cc(cc13)OC)C)c(ccc2)C(=O)O
• Canonical SMILES: COc1cc(C)c2c(c1)nc1c(n2)c(ccc1)C(=O)O
• InChI: InChI=1S/C15H12N2O3/c1-8-6-9(20-2)7-12-13(8)17-14-10(15(18)19)4-3-5-11(14)16-12/h3-7H,1-2H3,(H,18,19)
• InChIKey: MWYAWOIYZAYOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-9-methylphenazine-1-carboxylic acid
• IUPAC Traditional name: 7-methoxy-9-methylphenazine-1-carboxylic acid
• Synonyms: 7-Methoxy-9-methylphenazine-1-carboxylic acid

Database IDs

• CAS Number: 83297-77-2
• MDL Number: MFCD08056188
• PubChem SID: 162041835
• PubChem CID: 16740461

CALCULATED PROPERTIES

• Acid pKa: 2.8714602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48743448
• LogD (pH = 7.4): -0.41522676
• Log P: 3.0735888
• Molar Refractivity: 71.9172 cm^3
• Polarizability: 30.190968 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant