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

• ChemBase编号: 284679
• 分子式: C9H14N2O2S
• 平均质量: 214.28466
• 单一同位素质量: 214.0775987
• SMILES: c1(c(nc(s1)NCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NCC
• InChI: InChI=1S/C9H14N2O2S/c1-4-10-9-11-6(3)7(14-9)8(12)13-5-2/h4-5H2,1-3H3,(H,10,11)
• InChIKey: KPQUGWQEVWMJTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03674408
• PubChem SID: 180670210
• PubChem CID: 950840

理论计算性质

• Acid pKa: 14.852604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7699198
• LogD (pH = 7.4): 1.7699685
• Log P: 1.7699692
• 摩尔折射率: 56.8316 cm^3
• 极化性: 21.029728 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102 - 104°C
• 疏水性(logP): 2.712

产品相关信息

• 纯度: 95%