2-amino-4-(pyridin-2-yl)butanoic acid

• ChemBase ID: 809763
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(C(CCc1ncccc1)N)O
• Canonical SMILES: OC(=O)C(CCc1ccccn1)N
• InChI: InChI=1S/C9H12N2O2/c10-8(9(12)13)5-4-7-3-1-2-6-11-7/h1-3,6,8H,4-5,10H2,(H,12,13)
• InChIKey: SJRUMPBLRJLYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(pyridin-2-yl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(pyridin-2-yl)butanoic acid
• Synonyms: 2-AMINO-4-(2-PYRIDINYL)BUTANOIC ACID

Database IDs

• CAS Number: 856858-86-1

CALCULATED PROPERTIES

• Acid pKa: 1.8959972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0855
• LogD (pH = 7.4): -2.0871217
• Log P: -2.0845633
• Molar Refractivity: 47.1366 cm^3
• Polarizability: 18.841702 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%