3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid

• ChemBase ID: 518111
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: c1(nc(cc(n1)C)c1cc(C(=O)O)ccc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H14N2O3/c1-11-9-15(12-5-4-6-13(10-12)18(22)23)20-17(19-11)14-7-2-3-8-16(14)21/h2-10,21H,1H3,(H,22,23)
• InChIKey: BUHCTAXJRIINDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid
• Synonyms: 3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9636571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.375914
• LogD (pH = 7.4): 0.37896654
• Log P: 3.8219736
• Molar Refractivity: 96.7262 cm^3
• Polarizability: 34.469723 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.66
• LOG S: -4.83
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 3