1-methyl-3-[(2,3,4,5,6-13C5)pyridine-3-carbonyl]pyrrolidin-2-one

• ChemBase ID: 174203
• Molecular Formular: C11H12N2O2
• Molecular Mass: 210.18110903
• Monoisotopic Mass: 210.11000666
• SMILES: [13cH]1[13cH]n[13cH][13c]([13cH]1)[13C](=O)C1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
• InChI: InChI=1S/C11H12N2O2/c1-13-6-4-9(11(13)15)10(14)8-3-2-5-12-7-8/h2-3,5,7,9H,4,6H2,1H3/i2+1,3+1,5+1,7+1,8+1,10+1
• InChIKey: SCVLPUZALILIEN-HOPUTZSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(2,3,4,5,6-^1^3C₅)pyridine-3-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-methyl-3-[(2,3,4,5,6-^1^3C₅)pyridine-3-carbonyl]pyrrolidin-2-one
• Synonyms: 1-Methyl-3-(3'-pyridylcarbonyl-1,2',3',4',5',6'-13C6-pyrrolidinone

Database IDs

• CAS Number: 1189492-36-1
• PubChem SID: 164230113
• PubChem CID: 45039889

CALCULATED PROPERTIES

• Acid pKa: 12.096094
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09170355
• LogD (pH = 7.4): -0.08478562
• Log P: -0.08468773
• Molar Refractivity: 55.1065 cm^3
• Polarizability: 21.028479 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - M325947

An amino alcohol metabolite of nicotine, and precursor to NNK.