ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 72195
• 分子式: C7H9NO3S
• 平均质量: 187.21626
• 单一同位素质量: 187.03031415
• SMILES: s1c(nc(c1C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1sc(nc1O)C
• InChI: InChI=1S/C7H9NO3S/c1-3-11-7(10)5-6(9)8-4(2)12-5/h9H,3H2,1-2H3
• InChIKey: XYSFQGYOGXKLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate
• 别名: Ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate; Ethyl 4-hydroxy-2-methylthiazole-5-carboxylate

登记号

• CAS号: 20737-48-8; 89776-82-9
• MDL号: MFCD04624836
• PubChem SID: 162037318
• PubChem CID: 45036927

理论计算性质

• Acid pKa: 10.562947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.188716
• LogD (pH = 7.4): 2.1884317
• Log P: 2.18872
• 摩尔折射率: 44.5595 cm^3
• 极化性: 16.900244 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT

产品相关信息

• 纯度: 95+%; 97%