2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol

• ChemBase编号: 63545
• 分子式: C12H13NO2
• 平均质量: 203.23712
• 单一同位素质量: 203.09462866
• SMILES: c1(oc(C)c(CCO)n1)c1ccccc1
• Canonical SMILES: OCCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
• InChIKey: JYWHQBLLIBQGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol
• 别名: 4-(2-Hydroxyethyl)-5-methyl-2-phenyl-1,3-oxazole; 5-Methyl-2-phenyl-oxazoleethanol; 2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol; 2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethanol; 4-(2-Hydroxyethyl)-5-methyl-2-phenyloxazole; 2-(5-Methyl-2-phenyloxazole-4-yl)ethanol; 2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol

登记号

• CAS号: 103788-65-4
• MDL号: MFCD00100006
• PubChem SID: 162029284
• PubChem CID: 725585

理论计算性质

• Acid pKa: 15.556079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6905922
• LogD (pH = 7.4): 1.6906035
• Log P: 1.6906036
• 摩尔折射率: 68.0118 cm^3
• 极化性: 22.569008 Å^3
• 极化表面积: 46.26 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

• 溶解度: Dichloromethane; Ether; Ethyl Acetate
• 外观: Pale-Yellow Solid
• 熔点: 74-75°C

安全信息

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

产品相关信息

• 纯度: >95%; 97%; 98%

详细说明

Toronto Research Chemicals - M326125

Muraglitazar intermediate.

参考文献

• Tang, L., et al.: Eur. J. Med. Chem., 43, 1997 (2008)
• Benardeau, A., et al.: Bioorg. Med. Chem. Lett., 19, 2468 (2008)