{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol

• ChemBase编号: 40585
• 分子式: C12H10F3NOS
• 平均质量: 273.2741096
• 单一同位素质量: 273.04351961
• SMILES: n1c(sc(c1C)CO)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NOS/c1-7-10(6-17)18-11(16-7)8-2-4-9(5-3-8)12(13,14)15/h2-5,17H,6H2,1H3
• InChIKey: SEHCYQHVWYXBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol
• IUPAC传统名: {4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol
• 别名: {4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol; 4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolemethanol; [4-Methyl-2-(4-trifluoromethylphenyl)thiazol-5-yl]methanol; [4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methano; 5-(Hydroxymethyl)-4-methyl-2-(4-trifluoromethylphenyl)thiazole

登记号

• CAS号: 317318-96-0
• MDL号: MFCD03791170
• PubChem SID: 162045348
• PubChem CID: 2783005

理论计算性质

• Acid pKa: 14.202546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0309815
• LogD (pH = 7.4): 3.0311153
• Log P: 3.0311172
• 摩尔折射率: 73.5332 cm^3
• 极化性: 23.731058 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 120 - 123 °C; 120-123°C

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%

详细说明

Toronto Research Chemicals - H947795

Intermediate in the production of GW 501516 and its derivatives

参考文献

• Sznaidman, M., et al.: Bioorg. Med. Chem. Lett., 13, 1517 (2003)
• Sierra, M., et al.: J. Med. Chem., 50, 685 (2003)