5-(pyridin-3-yl)oxolan-2-one

• ChemBase ID: 177205
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1cncc(c1)C1OC(=O)CC1
• Canonical SMILES: O=C1CCC(O1)c1cccnc1
• InChI: InChI=1S/C9H9NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2
• InChIKey: TUQJJRAPYHGKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)oxolan-2-one
• IUPAC Traditional name: 5-(pyridin-3-yl)oxolan-2-one
• Synonyms: Dihydro-5-(3-pyridinyl)-2(3H)-furanone; (+/-)-5-(3-Pyridyl)tetrahydrofuranone-2; 4-Hydroxy-4-(3-pyridyl)butyric Acid γ-Lactone; 5-(3-Pyridyl)tetrahydrofuran-2-one; rac 5-(3-Pyridyl)tetrahydro-2-furanone

Database IDs

• CAS Number: 20971-79-3
• PubChem SID: 164233115
• PubChem CID: 3015101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6594207
• LogD (pH = 7.4): 0.71534497
• Log P: 0.71611905
• Molar Refractivity: 42.434 cm^3
• Polarizability: 16.835678 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P995900

A metabolite of Nicotine.

REFERENCES

• McCoy, G., et al.: Biochem. Pharmacol., 35, 2767 (1986)
• Williams, D., et al.: Drug Metab. Dispos., 18, 418 (1986)
• Park, S., et al.: Chem. Res. Toxicol., 6, 880 (1986)
• Gorrod, J., et al.: Xenobiotica, 27, 389 (1986)