ethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 167168
• 分子式: C13H11Cl2NO3
• 平均质量: 300.13734
• 单一同位素质量: 299.01159858
• SMILES: c1(c(c(ccc1)Cl)c1c(c(on1)C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3
• InChIKey: FKLYNWKQFIKJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: ethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• 别名: 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid Ethyl Ester; ETHYL 3-(2,6-DICHLORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLATE

登记号

• CAS号: 24248-21-3
• PubChem SID: 162261301
• PubChem CID: 90426

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1388025
• LogD (pH = 7.4): 4.1388025
• Log P: 4.1388025
• 摩尔折射率: 73.7974 cm^3
• 极化性: 29.119326 Å^3
• 极化表面积: 52.33 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: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-white Solid

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - D435965

Used in the preparation of novel isoxazole carboxamides as growth hormones.

参考文献

• Liu, B. et al.; Bioorg. Med. Chem. Lett. 14, 5223 (2004)