{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methanol

• ChemBase ID: 168735
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1c(ccc(c1)OCCc1ncc(cc1)CC)CO
• Canonical SMILES: OCc1ccc(cc1)OCCc1ccc(cn1)CC
• InChI: InChI=1S/C16H19NO2/c1-2-13-3-6-15(17-11-13)9-10-19-16-7-4-14(12-18)5-8-16/h3-8,11,18H,2,9-10,12H2,1H3
• InChIKey: MRDZOQBLFZNUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methanol
• IUPAC Traditional name: {4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methanol
• Synonyms: U 92231; 4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzenemethanol

Database IDs

• CAS Number: 144842-17-1
• PubChem SID: 162262867
• PubChem CID: 71316663

CALCULATED PROPERTIES

• Acid pKa: 15.02141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.474451
• LogD (pH = 7.4): 2.8242502
• Log P: 2.8315
• Molar Refractivity: 75.6122 cm^3
• Polarizability: 29.37034 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - E925570

Pioglitazone (P471000) intermediate.

REFERENCES

• Kletzien, R., et al.: Mol. Pharmacol., 41, 393 (1992)