3-(2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 256571
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1(c(=O)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccccc1=O
• InChI: InChI=1S/C8H9NO3/c10-7-3-1-2-5-9(7)6-4-8(11)12/h1-3,5H,4,6H2,(H,11,12)
• InChIKey: FGXRKDZZPDMPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxopyridin-1-yl)propanoic acid
• Synonyms: 3-(2-oxopyridin-1(2H)-yl)propanoic acid; 3-(2-oxo-1(2H)-pyridinyl)propanoic acid

Database IDs

• CAS Number: 68634-48-0
• MDL Number: MFCD07391228
• PubChem SID: 164312481
• PubChem CID: 288086

CALCULATED PROPERTIES

• Acid pKa: 4.32171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2487171
• LogD (pH = 7.4): -2.9915469
• Log P: -0.04446599
• Molar Refractivity: 43.726 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.178

Product Information

• Purity: 95%