3-amino-2-[(3,5-dimethylphenyl)amino]benzoic acid

• ChemBase ID: 78512
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: O=C(c1c(c(ccc1)N)Nc1cc(cc(c1)C)C)O
• Canonical SMILES: Cc1cc(cc(c1)C)Nc1c(N)cccc1C(=O)O
• InChI: InChI=1S/C15H16N2O2/c1-9-6-10(2)8-11(7-9)17-14-12(15(18)19)4-3-5-13(14)16/h3-8,17H,16H2,1-2H3,(H,18,19)
• InChIKey: XMZDOYVKQBUTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3,5-dimethylphenyl)amino]benzoic acid
• IUPAC Traditional name: 3-amino-2-[(3,5-dimethylphenyl)amino]benzoic acid
• Synonyms: 3-Amino-2-(3,5-dimethylphenylamino)benzoic acid

Database IDs

• CAS Number: 893612-97-0
• MDL Number: MFCD08056209
• PubChem SID: 162043278
• PubChem CID: 16740477

CALCULATED PROPERTIES

• Acid pKa: 4.5788074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5804193
• LogD (pH = 7.4): 1.8087021
• Log P: 4.429429
• Molar Refractivity: 76.5832 cm^3
• Polarizability: 28.05177 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant