4-oxo-4-(pyridin-3-yl)butanoic acid

• ChemBase ID: 30275
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(c1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1cccnc1
• InChI: InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
• InChIKey: JGSUNMCABQUBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(pyridin-3-yl)butanoic acid
• IUPAC Traditional name: 3-succinoylpyridine
• Synonyms: 4-Oxo-4-pyridin-3-yl-butyric acid; 4-Oxo-4-(3-pyridyl)butyric Acid; 4-Oxo-4-(3-pyridyl)butanoic Acid; 1-(3-Pyridyl)-1-butanone-4-carboxylic Acid; γ-Oxo-3-pyridinebutanoic Acid; 3-Succinoylpyridine; 4-(3-Pyridyl)-4-oxobutyric Acid; OPBA; γ-Oxo-3-pyridinebutyric Acid

Database IDs

• CAS Number: 4192-31-8
• MDL Number: MFCD00870737
• PubChem SID: 160993582
• PubChem CID: 437

CALCULATED PROPERTIES

• Acid pKa: 3.3625154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7608252
• LogD (pH = 7.4): -3.2036414
• Log P: -0.58287746
• Molar Refractivity: 45.1972 cm^3
• Polarizability: 17.411997 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: Off-White Solid; White Powder
• Melting Point: 155-158°C; 160-162°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - P992575

A metabolite of NNK (M325750).