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

• ChemBase ID: 812352
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(C(=O)O)(c1ccncc1)N
• Canonical SMILES: NC(c1ccncc1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c8-6(7(10)11)5-1-3-9-4-2-5/h1-4,6H,8H2,(H,10,11)
• InChIKey: BPTCAQMPNJVACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(pyridin-4-yl)acetic acid
• IUPAC Traditional name: amino(pyridin-4-yl)acetic acid
• Synonyms: AMINO-PYRIDIN-4-YL-ACETIC ACID

Database IDs

• CAS Number: 53339-65-4

CALCULATED PROPERTIES

• Acid pKa: 1.4815329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6929274
• LogD (pH = 7.4): -2.7135303
• Log P: -2.6922586
• Molar Refractivity: 38.2044 cm^3
• Polarizability: 15.170196 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%