ethyl 4-[4-(aminomethyl)phenyl]-1,3-thiazole-2-carboxylate

• ChemBase编号: 807401
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: s1c(nc(c1)c1ccc(cc1)CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)CN
• InChI: InChI=1S/C13H14N2O2S/c1-2-17-13(16)12-15-11(8-18-12)10-5-3-9(7-14)4-6-10/h3-6,8H,2,7,14H2,1H3
• InChIKey: ZAKQGHQLUBKWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(aminomethyl)phenyl]-1,3-thiazole-2-carboxylate
• IUPAC传统名: ethyl 4-[4-(aminomethyl)phenyl]-1,3-thiazole-2-carboxylate
• 别名: 4-(4-AMINOMETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6514392
• LogD (pH = 7.4): 0.3450702
• Log P: 2.3287125
• 摩尔折射率: 70.7551 cm^3
• 极化性: 28.702263 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%