ethyl 2-(chloromethyl)-1,3-oxazole-5-carboxylate

• ChemBase编号: 168474
• 分子式: C7H8ClNO3
• 平均质量: 189.59632
• 单一同位素质量: 189.0192708
• SMILES: n1cc(oc1CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(o1)CCl
• InChI: InChI=1S/C7H8ClNO3/c1-2-11-7(10)5-4-9-6(3-8)12-5/h4H,2-3H2,1H3
• InChIKey: HDCJQTJCGOSGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(chloromethyl)-1,3-oxazole-5-carboxylate
• IUPAC传统名: ethyl 2-(chloromethyl)-1,3-oxazole-5-carboxylate
• 别名: 2-(Chloromethyl)-5-oxazolecarboxylic Acid Ethyl Ester; 2-Chloromethyl-5-ethoxycarbonyloxazole; Ethyl 2-(Chloromethyl)oxazole-5-carboxylate

登记号

• CAS号: 96315-26-3
• PubChem SID: 162262606
• PubChem CID: 14475374

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8558318
• LogD (pH = 7.4): 0.8558318
• Log P: 0.8558318
• 摩尔折射率: 42.6127 cm^3
• 极化性: 16.43237 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E901980

Ethyl 2-(Chloromethyl)oxazole-5-carboxylate is used in the preparation of benzofuranyloxazole derivatives as fluorescence labeling agents.

参考文献

• Grynkiewicz, G., et al.: J. Biol. Chem., 260, 3440 (1985)
• Nagaoka, H., et al.: Anal. Sci., 5, 525 (1985)