3-amino-2-[(pyridin-3-yl)methyl]propanoic acid

• ChemBase ID: 810109
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(C(Cc1cnccc1)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C9H12N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-3,6,8H,4-5,10H2,(H,12,13)
• InChIKey: UZBPYZHLMRSEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(pyridin-3-yl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-(pyridin-3-ylmethyl)propanoic acid
• Synonyms: 2-AMINOMETHYL-3-PYRIDIN-3-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4522207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.365193
• LogD (pH = 7.4): -2.2713926
• Log P: -2.2725015
• Molar Refractivity: 47.8164 cm^3
• Polarizability: 18.841143 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%