3-amino-2-(pyridin-2-yl)propanoic acid

• ChemBase ID: 815379
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(C(CN)c1ncccc1)O
• Canonical SMILES: NCC(c1ccccn1)C(=O)O
• InChI: InChI=1S/C8H10N2O2/c9-5-6(8(11)12)7-3-1-2-4-10-7/h1-4,6H,5,9H2,(H,11,12)
• InChIKey: SNGJRSJGEMPKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(pyridin-2-yl)propanoic acid
• Synonyms: 3-amino-2-(pyridin-2-yl)propanoic acid

Database IDs

• CAS Number: 1060814-71-2

CALCULATED PROPERTIES

• Acid pKa: 3.4503748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3314526
• LogD (pH = 7.4): -2.330115
• Log P: -2.3289466
• Molar Refractivity: 42.8434 cm^3
• Polarizability: 17.005383 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%