methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 815604
• 分子式: C12H11NO2S
• 平均质量: 233.28624
• 单一同位素质量: 233.0510496
• SMILES: s1c(nc(c1C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-8-10(12(14)15-2)16-11(13-8)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: VHJZCEJBOOOTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• 别名: methyl 4-methyl-2-phenylthiazole-5-carboxylate

登记号

• CAS号: 189271-66-7

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9240923
• LogD (pH = 7.4): 2.9240954
• Log P: 2.9240954
• 摩尔折射率: 72.7689 cm^3
• 极化性: 24.58355 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%