4-(methylamino)-1-[(2,3,4,5,6-13C5)pyridin-3-yl](1-13C)butan-1-one

• ChemBase ID: 173257
• Molecular Formular: C10H14N2O
• Molecular Mass: 184.18688903
• Monoisotopic Mass: 184.13074211
• SMILES: [13cH]1[13cH]n[13cH][13c]([13cH]1)[13C](=O)CCCNC
• Canonical SMILES: CNCCC[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
• InChI: InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/i2+1,4+1,7+1,8+1,9+1,10+1
• InChIKey: SGDIDUFQYHRMPR-SQXBKTHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-1-[(2,3,4,5,6-^1^3C₅)pyridin-3-yl](1-^1^3C)butan-1-one
• IUPAC Traditional name: 4-(methylamino)-1-[(2,3,4,5,6-^1^3C₅)pyridin-3-yl](1-^1^3C)butan-1-one
• Synonyms: 4-Methylamino-1-(3-pyridyl)-1-butanone-13C6 DiHydrochloride; Pseudooxynicotine 13C6 DiHydrochloride; 3-(4-Methylaminobutyryl)pyridine-1,2',3',4',5',6'-13C6, Dihydrochloride

Database IDs

• PubChem SID: 164229167
• PubChem CID: 45039751

CALCULATED PROPERTIES

• Acid pKa: 15.8441105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8900373
• LogD (pH = 7.4): -2.374458
• Log P: 0.3473454
• Molar Refractivity: 51.8926 cm^3
• Polarizability: 20.216673 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale Grey Solid
• Melting Point: 176-182°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M285752

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