3-(aminomethyl)benzoic acid

• ChemBase ID: 122164
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1cc(CN)ccc1)O
• Canonical SMILES: NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11)
• InChIKey: GSWYUZQBLVUEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)benzoic acid
• IUPAC Traditional name: 3-(aminomethyl)benzoic acid
• Synonyms: 3-(aminomethyl)benzoic acid

Database IDs

• PubChem SID: 162216517
• PubChem CID: 506073

CALCULATED PROPERTIES

• Acid pKa: 3.7780583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5125277
• LogD (pH = 7.4): -1.509038
• Log P: -1.5072261
• Molar Refractivity: 41.7876 cm^3
• Polarizability: 16.016212 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true