3-[(pyridin-3-ylmethyl)amino]propanoic acid

• ChemBase ID: 307090
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(CCNCc1cnccc1)O
• Canonical SMILES: OC(=O)CCNCc1cccnc1
• InChI: InChI=1S/C9H12N2O2/c12-9(13)3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7H2,(H,12,13)
• InChIKey: FWAMEGKRKNQPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)amino]propanoic acid
• Synonyms: N-(pyridin-3-ylmethyl)-beta-alanine

Database IDs

• CAS Number: 99362-31-9
• MDL Number: MFCD06208356

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4461286
• LogD (pH = 7.4): -2.447199
• Log P: -2.443571
• Molar Refractivity: 47.9331 cm^3
• Polarizability: 18.839298 Å^3
• Polar Surface Area: 62.22 Å^2