2-[2-(methylamino)ethyl]-1-(pyridin-3-yl)(2H3)ethan-1-ol

• ChemBase ID: 173292
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1ccncc1C(CCCNC)O
• Canonical SMILES: CNCCCC(c1cccnc1)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
• InChIKey: HGDXAKRZPVKQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylamino)ethyl]-1-(pyridin-3-yl)(^2H₃)ethan-1-ol
• IUPAC Traditional name: 2-[2-(methylamino)ethyl]-1-(pyridin-3-yl)(^2H₃)ethanol
• Synonyms: α-[3-(Methylamino)propyl]-3-pyridinemethanol-d3; 4-(Methylamino)-1-(3-pyridyl)-1-butanol-d3

Database IDs

• CAS Number: 1189642-32-7
• PubChem SID: 164229202
• PubChem CID: 45039756

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: 20.77944 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Brownish Red Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M286993

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