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

• ChemBase ID: 173291
• Molecular Formular: C10H16N2O
• Molecular Mass: 186.20276903
• Monoisotopic Mass: 186.14639217
• SMILES: [13cH]1[13cH]n[13cH][13c]([13cH]1)[13CH](CCCNC)O
• Canonical SMILES: CNCCC[13CH]([13c]1[13cH][13cH][13cH]n[13cH]1)O
• InChI: InChI=1S/C10H16N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,10-11,13H,3,5-6H2,1H3/i2+1,4+1,7+1,8+1,9+1,10+1
• InChIKey: HGDXAKRZPVKQSZ-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-ol
• IUPAC Traditional name: 4-(methylamino)-1-[(2,3,4,5,6-^1^3C₅)pyridin-3-yl](1-^1^3C)butan-1-ol
• Synonyms: α-[3-(Methylamino)propyl]-3-pyridinemethanol-13C6; 4-(Methylamino)-1-(3-pyridyl)-1-butanol-1,2',3',4',5',6'-13C6

Database IDs

• CAS Number: 1216991-24-0
• PubChem SID: 164229201
• PubChem CID: 45039755

CALCULATED PROPERTIES

• Acid pKa: 14.229126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.024933
• LogD (pH = 7.4): -2.4356644
• Log P: 0.26090968
• Molar Refractivity: 52.6216 cm^3
• Polarizability: 20.778221 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - M286992

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