bis(methyl 3-ethoxy-1,2-thiazole-5-carboxylate)

• ChemBase编号: 173706
• 分子式: C14H18N2O6S2
• 平均质量: 374.43252
• 单一同位素质量: 374.06062831
• SMILES: n1c(cc(s1)C(=O)OC)OCC.c1c(nsc1C(=O)OC)OCC
• Canonical SMILES: CCOc1nsc(c1)C(=O)OC.CCOc1nsc(c1)C(=O)OC
• InChI: InChI=1S/2C7H9NO3S/c2*1-3-11-6-4-5(12-8-6)7(9)10-2/h2*4H,3H2,1-2H3
• InChIKey: KKTVDAHNZMHNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(methyl 3-ethoxy-1,2-thiazole-5-carboxylate)
• IUPAC传统名: bis(methyl 3-ethoxy-1,2-thiazole-5-carboxylate)
• 别名: 3-Ethoxy-5-isothiazolecarboxylic Acid Methyl Ester; Methyl-3-ethoxyisothiazole-5-carboxylate

登记号

• CAS号: 170953-74-9
• PubChem SID: 164229616
• PubChem CID: 71750344

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8723698
• LogD (pH = 7.4): 1.8723699
• Log P: 1.8723699
• 摩尔折射率: 45.3337 cm^3
• 极化性: 17.050215 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ether; Ethyl Acetate
• 外观: Off-White to Tan Solid
• 熔点: 42-44°C

详细说明

Toronto Research Chemicals - M304780

Synthesis and receptor binding of 5-(amino[3H]2methyl)-3-isothiazolol ([3H]thiomuscimol), a specific GABAA agonist photoaffinity label.

参考文献

• Frolund, B., et al.: J. Labelled Compounds Radiopharm., 36, 877 (1995)