[4-(5-chloro-2-methoxypyridin-4-yl)-3-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 502499
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: c1(c2c(cc(cc2)CO)CO)c(cnc(c1)OC)Cl
• Canonical SMILES: OCc1ccc(c(c1)CO)c1cc(OC)ncc1Cl
• InChI: InChI=1S/C14H14ClNO3/c1-19-14-5-12(13(15)6-16-14)11-3-2-9(7-17)4-10(11)8-18/h2-6,17-18H,7-8H2,1H3
• InChIKey: XJXNOHAZOBAXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-chloro-2-methoxypyridin-4-yl)-3-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: [4-(5-chloro-2-methoxypyridin-4-yl)-3-(hydroxymethyl)phenyl]methanol
• Synonyms: [4-(5-chloro-2-methoxypyridin-4-yl)-1,3-phenylene]dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9089061
• LogD (pH = 7.4): 1.9089298
• Log P: 1.9089302
• Molar Refractivity: 74.2506 cm^3
• Polarizability: 29.689463 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.51
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4