ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 274346
• 分子式: C9H14N2O2S
• 平均质量: 214.28466
• 单一同位素质量: 214.0775987
• SMILES: c1(sc(nc1C)N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-5-13-8(12)7-6(2)10-9(14-7)11(3)4/h5H2,1-4H3
• InChIKey: HONOJUIGMZEARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate
• 别名: ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD18838785
• PubChem SID: 164330256
• PubChem CID: 12263410

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0484188
• LogD (pH = 7.4): 2.0484269
• Log P: 2.0484269
• 摩尔折射率: 56.3178 cm^3
• 极化性: 21.029818 Å^3
• 极化表面积: 42.43 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

• 熔点: 39 - 41°C
• 疏水性(logP): 2.33

产品相关信息

• 纯度: 95%