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

• ChemBase ID: 810103
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)([C@@H](Cc1ncccc1)CN)O
• Canonical SMILES: NC[C@@H](C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C9H12N2O2/c10-6-7(9(12)13)5-8-3-1-2-4-11-8/h1-4,7H,5-6,10H2,(H,12,13)/t7-/m0/s1
• InChIKey: WEBYBDCSISVJNL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6102252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4002411
• LogD (pH = 7.4): -2.3961937
• Log P: -2.3958514
• Molar Refractivity: 47.3926 cm^3
• Polarizability: 18.841621 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%