7-chlorophenazine-1-carboxylic acid

• ChemBase ID: 76926
• Molecular Formular: C13H7ClN2O2
• Molecular Mass: 258.65988
• Monoisotopic Mass: 258.01960515
• SMILES: n1c2c(nc3ccc(cc13)Cl)c(ccc2)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)nc1c(n2)c(ccc1)C(=O)O
• InChI: InChI=1S/C13H7ClN2O2/c14-7-4-5-9-11(6-7)15-10-3-1-2-8(13(17)18)12(10)16-9/h1-6H,(H,17,18)
• InChIKey: BKNYZPGHEKKBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chlorophenazine-1-carboxylic acid
• IUPAC Traditional name: 7-chlorophenazine-1-carboxylic acid
• Synonyms: 7-Chlorophenazine-1-carboxylic acid

Database IDs

• CAS Number: 103942-92-3
• MDL Number: MFCD08056187
• PubChem SID: 162041825
• PubChem CID: 13792229

CALCULATED PROPERTIES

• Acid pKa: 2.8324325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.708338
• LogD (pH = 7.4): -0.16962476
• Log P: 3.3218834
• Molar Refractivity: 65.2176 cm^3
• Polarizability: 27.765532 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant