2-(2-oxopropyl)pyridine-3-carboxylic acid

• ChemBase ID: 275253
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(CC(=O)C)nccc1)C(=O)O
• Canonical SMILES: CC(=O)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-6(11)5-8-7(9(12)13)3-2-4-10-8/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: RWJGYXAGHDKMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopropyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-oxopropyl)pyridine-3-carboxylic acid
• Synonyms: 2-(2-oxopropyl)nicotinic acid

Database IDs

• MDL Number: MFCD18839140
• PubChem SID: 164331163
• PubChem CID: 12249839

CALCULATED PROPERTIES

• Acid pKa: 3.837746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0362736
• LogD (pH = 7.4): -2.5396729
• Log P: 0.49007806
• Molar Refractivity: 45.644 cm^3
• Polarizability: 17.402964 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.213

Product Information

• Purity: 95%