1-(6-methylpyridin-3-yl)(2H4)ethan-1-ol

• ChemBase ID: 174277
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1cc(ccc1C)C(O)C
• Canonical SMILES: Cc1ccc(cn1)C(O)C
• InChI: InChI=1S/C8H11NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5,7,10H,1-2H3
• InChIKey: LYMOQGXOROSRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-3-yl)(^2H₄)ethan-1-ol
• IUPAC Traditional name: 1-(6-methylpyridin-3-yl)(^2H₄)ethanol
• Synonyms: α,6-Dimethyl-3-pyridinemethanol-d4; dl-2-Methyl-5-[1-hydroxy(ethyl-d4)]pyridine; 1-(6-Methyl-3-pyridinyl)ethanol-d4

Database IDs

• PubChem SID: 164230187
• PubChem CID: 71750573

CALCULATED PROPERTIES

• Acid pKa: 14.587262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29764414
• LogD (pH = 7.4): 0.5320775
• Log P: 0.5361688
• Molar Refractivity: 39.7273 cm^3
• Polarizability: 15.489801 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326312

A labelled intermediate used in the synthesis of metabolites of the antidiabetic, antihyperglycemic agent Pioglitazone (P471000).

REFERENCES

• Tanis, S.P. et al.: J. Med. Chem., 39, 5053 (1996)
• Sohda, T. et al.: Chem. Pharmaceut. Bull., 43, 2168 (1996)