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

• ChemBase ID: 809776
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(C(CCc1ccncc1)N)O
• Canonical SMILES: NC(C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C9H12N2O2/c10-8(9(12)13)2-1-7-3-5-11-6-4-7/h3-6,8H,1-2,10H2,(H,12,13)
• InChIKey: WHCQVPISOOTNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 521081-95-8

CALCULATED PROPERTIES

• Acid pKa: 1.9210485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0745616
• LogD (pH = 7.4): -1.9625907
• Log P: -1.9633331
• Molar Refractivity: 47.5604 cm^3
• Polarizability: 18.841095 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%