4-oxo-4-(pyridin-3-yl)butanal

• ChemBase ID: 176050
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1ccncc1C(=O)CCC=O
• Canonical SMILES: O=CCCC(=O)c1cccnc1
• InChI: InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2
• InChIKey: CFONOJVUTZAMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(pyridin-3-yl)butanal
• IUPAC Traditional name: 4-oxo-4-(pyridin-3-yl)butanal
• Synonyms: γ-Oxo-3-pyridinebutanal; 4-Oxo-1-(3-pyridyl)-1-butanone; 4-Oxo-4-(3-pyridyl)butanal

Database IDs

• CAS Number: 76014-80-7
• PubChem SID: 164231960
• PubChem CID: 115084

CALCULATED PROPERTIES

• Acid pKa: 12.706053
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.028352557
• LogD (pH = 7.4): -0.020634277
• Log P: -0.020532597
• Molar Refractivity: 44.2718 cm^3
• Polarizability: 16.929283 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellowish Brown Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O859250

A metabolite of the tobacco-specific nitrosamine, NNK (Cat. #M32575). This compound is unstable and cannot be stored for more than six months.

REFERENCES

• Hecht, S.S., et al.: Cancer Res., 40, 4144 (1980)
• Kutzer, C., et al.: J. Chromatog. Sci., 35, 1 (1997)