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

• ChemBase编号: 298655
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: Cc1nc(sc1C(=O)OCC)c1nccnc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cnccn1
• InChI: InChI=1S/C11H11N3O2S/c1-3-16-11(15)9-7(2)14-10(17-9)8-6-12-4-5-13-8/h4-6H,3H2,1-2H3
• InChIKey: MFKNHUMBYRXHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylate
• 别名: 4-甲基-2-(2-吡嗪基)噻唑-5-羧酸乙酯; Ethyl 4-methyl-2-(2-pyrazinyl)thiazole-5-carboxylate; 4-Methyl-2-(2-pyrazinyl)thiazole-5-carboxylic acid ethyl ester

登记号

• MDL号: MFCD00111658
• PubChem SID: 180684186
• PubChem CID: 2740342

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2314082
• LogD (pH = 7.4): 1.2314088
• Log P: 1.2314088
• 摩尔折射率: 72.8317 cm^3
• 极化性: 24.697508 Å^3
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 4
• 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
• 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%