3-amino-2-[(2-chlorophenyl)amino]benzoic acid

• ChemBase ID: 78514
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: N(c1ccccc1Cl)c1c(cccc1C(=O)O)N
• Canonical SMILES: OC(=O)c1cccc(c1Nc1ccccc1Cl)N
• InChI: InChI=1S/C13H11ClN2O2/c14-9-5-1-2-7-11(9)16-12-8(13(17)18)4-3-6-10(12)15/h1-7,16H,15H2,(H,17,18)
• InChIKey: OQUDQFCNBSUBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(2-chlorophenyl)amino]benzoic acid
• IUPAC Traditional name: 3-amino-2-[(2-chlorophenyl)amino]benzoic acid
• Synonyms: 3-Amino-2-(2-chlorophenylamino)benzoic acid

Database IDs

• CAS Number: 893613-01-9
• MDL Number: MFCD08056211
• PubChem SID: 162043280
• PubChem CID: 16740479

CALCULATED PROPERTIES

• Acid pKa: 4.522186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1149976
• LogD (pH = 7.4): 1.3460933
• Log P: 4.145873
• Molar Refractivity: 71.3056 cm^3
• Polarizability: 26.415787 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant