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

• ChemBase ID: 812631
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(C(CN)c1cnccc1)O
• Canonical SMILES: NCC(c1cccnc1)C(=O)O
• InChI: InChI=1S/C8H10N2O2/c9-4-7(8(11)12)6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)
• InChIKey: ORNAVFYIUPITHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(pyridin-3-yl)propanoic acid
• Synonyms: 3-AMINO-2-(PYRIDIN-3-YL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.542467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7180204
• LogD (pH = 7.4): -2.7155561
• Log P: -2.7146587
• Molar Refractivity: 43.2154 cm^3
• Polarizability: 17.004578 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%