4-(2-oxo-1,2-dihydropyridin-1-yl)butanoic acid

• ChemBase ID: 276087
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1(c(=O)cccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1ccccc1=O
• InChI: InChI=1S/C9H11NO3/c11-8-4-1-2-6-10(8)7-3-5-9(12)13/h1-2,4,6H,3,5,7H2,(H,12,13)
• InChIKey: RHVYHTBCDXXALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,2-dihydropyridin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxopyridin-1-yl)butanoic acid
• Synonyms: 4-(2-oxo-1,2-dihydropyridin-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD09811490
• PubChem SID: 164331997
• PubChem CID: 12390553

CALCULATED PROPERTIES

• Acid pKa: 4.4387918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8517096
• LogD (pH = 7.4): -2.6136038
• Log P: 0.24419522
• Molar Refractivity: 48.481 cm^3
• Polarizability: 17.864101 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.074

Product Information

• Purity: 95%