[2-(dimethyl-1,3-thiazol-5-yl)phenyl]methanol

• ChemBase ID: 782628
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: c1(c(nc(s1)C)C)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1sc(nc1C)C
• InChI: InChI=1S/C12H13NOS/c1-8-12(15-9(2)13-8)11-6-4-3-5-10(11)7-14/h3-6,14H,7H2,1-2H3
• InChIKey: BRZKXYGTTVPKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethyl-1,3-thiazol-5-yl)phenyl]methanol
• IUPAC Traditional name: [2-(dimethyl-1,3-thiazol-5-yl)phenyl]methanol
• Synonyms: [2-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7608204
• LogD (pH = 7.4): 1.763027
• Log P: 1.7630552
• Molar Refractivity: 62.0348 cm^3
• Polarizability: 25.033667 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.94
• LOG S: -2.46
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2