2-(aminomethyl)benzoic acid

• ChemBase ID: 308194
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1c(CN)cccc1)O
• Canonical SMILES: NCc1ccccc1C(=O)O
• InChI: InChI=1S/C8H9NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5,9H2,(H,10,11)
• InChIKey: CLTMYNWFSDZKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)benzoic acid
• IUPAC Traditional name: 2-(aminomethyl)benzoic acid
• Synonyms: 2-(aminomethyl)benzoic acid

Database IDs

• CAS Number: 25672-97-3
• MDL Number: MFCD06212682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5093423
• LogD (pH = 7.4): -1.5095484
• Log P: -1.5070611
• Molar Refractivity: 41.7876 cm^3
• Polarizability: 16.016525 Å^3
• Polar Surface Area: 63.32 Å^2