1-{6-[5-chloro-2-(propan-2-yloxy)phenyl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 591591
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(c2nc(C(O)C)ccc2)c(OC(C)C)ccc(c1)Cl
• Canonical SMILES: CC(Oc1ccc(cc1c1cccc(n1)C(O)C)Cl)C
• InChI: InChI=1S/C16H18ClNO2/c1-10(2)20-16-8-7-12(17)9-13(16)15-6-4-5-14(18-15)11(3)19/h4-11,19H,1-3H3
• InChIKey: WDUSSKDOPPGKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[5-chloro-2-(propan-2-yloxy)phenyl]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-[6-(5-chloro-2-isopropoxyphenyl)pyridin-2-yl]ethanol
• Synonyms: 1-[6-(5-chloro-2-isopropoxyphenyl)pyridin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8895988
• LogD (pH = 7.4): 3.8912704
• Log P: 3.8912919
• Molar Refractivity: 79.8883 cm^3
• Polarizability: 32.741264 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.88
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4