3-(2-aminophenyl)benzoic acid hydrochloride

• ChemBase ID: 89739
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: Nc1c(cccc1)c1cccc(c1)C(=O)O.Cl
• Canonical SMILES: Nc1ccccc1c1cccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C13H11NO2.ClH/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16;/h1-8H,14H2,(H,15,16);1H
• InChIKey: KHSZHOAALBWIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminophenyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(2-aminophenyl)benzoic acid hydrochloride
• Synonyms: 2'-Amino-[1,1'-biphenyl]-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09260476
• PubChem SID: 162076595
• PubChem CID: 44119621

CALCULATED PROPERTIES

• Acid pKa: 4.192213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9337484
• LogD (pH = 7.4): -0.7090908
• Log P: 1.9611475
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 24.757317 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant