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

• ChemBase编号: 300054
• 分子式: C18H16N2O2S
• 平均质量: 324.39684
• 单一同位素质量: 324.09324876
• SMILES: Cc1nc(sc1C(=O)OCC)c1nccc(c1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1nccc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2S/c1-3-22-18(21)16-12(2)20-17(23-16)15-11-14(9-10-19-15)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
• InChIKey: OYIAHZHLMMIXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(4-phenylpyridin-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-(4-phenylpyridin-2-yl)-1,3-thiazole-5-carboxylate
• 别名: 4-Methyl-2-(4-phenyl-2-pyridyl)thiazole-5-carboxylic acid ethyl ester; Ethyl 4-methyl-2-(4-phenyl-2-pyridyl)thiazole-5-carboxylate

登记号

• MDL号: MFCD22988947

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0963044
• LogD (pH = 7.4): 4.096307
• Log P: 4.096307
• 摩尔折射率: 100.1248 cm^3
• 极化性: 36.49675 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: 97%