ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

• ChemBase编号: 279278
• 分子式: C7H9NO3S
• 平均质量: 187.21626
• 单一同位素质量: 187.03031415
• SMILES: c1(nc(cs1)CO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)CO
• InChI: InChI=1S/C7H9NO3S/c1-2-11-7(10)6-8-5(3-9)4-12-6/h4,9H,2-3H2,1H3
• InChIKey: DUKVDKUHVHTUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
• IUPAC传统名: ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
• 别名: ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

登记号

• MDL号: MFCD12138024
• PubChem SID: 164335188
• PubChem CID: 43558808

理论计算性质

• Acid pKa: 13.764082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48399046
• LogD (pH = 7.4): 0.48399034
• Log P: 0.48399052
• 摩尔折射率: 43.8112 cm^3
• 极化性: 16.990614 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.332

产品相关信息

• 纯度: 95%