1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one; O-(hydroxychloryl)oxidanol

• ChemBase ID: 164980
• Molecular Formular: C10H14ClN2O5
• Molecular Mass: 277.68156
• Monoisotopic Mass: 277.05912424
• SMILES: c1ccc(nc1)C1CCC(=O)N1C.[Cl](=O)(=O)(O)O
• Canonical SMILES: O[Cl](=O)(=O)O.O=C1CCC(N1C)c1ccccn1
• InChI: InChI=1S/C10H12N2O.ClH3O4/c1-12-9(5-6-10(12)13)8-4-2-3-7-11-8;2-1(3,4)5/h2-4,7,9H,5-6H2,1H3;1H,(H2,2,3,4,5)
• InChIKey: VEKHRDOJUZWXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one; O-(hydroxychloryl)oxidanol
• IUPAC Traditional name: 1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one; O-(hydroxychloryl)oxidanol
• Synonyms: 1-Methyl-5-(2-pyridinyl)-2-pyrrolidinone Monoperchlorate; (+/-)-N-Methyl-5-(2-pyridyl)pyrrolidin-2-one Perchlorate; (+/-)-ortho-Cotinine Perchlorate

Database IDs

• CAS Number: 147732-32-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43002373
• LogD (pH = 7.4): 0.4441128
• Log P: 0.44429564
• Molar Refractivity: 48.8334 cm^3
• Polarizability: 19.112247 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Brownish Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C725010

Cotinine derivative.

REFERENCES

• Sugasawa, S., et al.: Pharma. Bull., et al.: 2, 39 (1954)
• Thompson, J.A., et al.: J. Chromatog., 231, 53 (1954)
• Seeman, J.I., et al.: J. Org. Chem., 51, 1548 (1986)