3-amino-4-(benzylamino)benzoic acid

• ChemBase ID: 311699
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(c1cc(c(NCc2ccccc2)cc1)N)O
• Canonical SMILES: Nc1cc(ccc1NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C14H14N2O2/c15-12-8-11(14(17)18)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2,(H,17,18)
• InChIKey: IJSBQZWOISSWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(benzylamino)benzoic acid
• IUPAC Traditional name: 3-amino-4-(benzylamino)benzoic acid
• Synonyms: 3-amino-4-(benzylamino)benzoic acid

Database IDs

• CAS Number: 66315-38-6
• MDL Number: MFCD00768957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6420199
• LogD (pH = 7.4): 0.010865973
• Log P: 1.999154
• Molar Refractivity: 72.821 cm^3
• Polarizability: 26.36265 Å^3
• Polar Surface Area: 75.35 Å^2