3-amino-2-(pyridin-4-yl)propanoic acid

• ChemBase ID: 815378
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(C(CN)c1ccncc1)O
• Canonical SMILES: NCC(c1ccncc1)C(=O)O
• InChI: InChI=1S/C8H10N2O2/c9-5-7(8(11)12)6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)
• InChIKey: KPKYTVXOIPYFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(pyridin-4-yl)propanoic acid
• Synonyms: 3-amino-2-(pyridin-4-yl)propanoic acid

Database IDs

• CAS Number: 1060814-68-7

CALCULATED PROPERTIES

• Acid pKa: 3.2120442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8179872
• LogD (pH = 7.4): -2.7168176
• Log P: -2.7182052
• Molar Refractivity: 43.2154 cm^3
• Polarizability: 17.004345 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%