methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 53767
• 分子式: C7H8N2O2S
• 平均质量: 184.21562
• 单一同位素质量: 184.03064851
• SMILES: c1(C(=O)OC)cnc(nc1)SC
• Canonical SMILES: COC(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C7H8N2O2S/c1-11-6(10)5-3-8-7(12-2)9-4-5/h3-4H,1-2H3
• InChIKey: PSYRMEZGAWNWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: Methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate; methyl 2-(methylthio)pyrimidine-5-carboxylate; Methyl 2-(methylsulphanyl)pyrimidine-5-carboxylate; Methyl 2-(methylthio)pyrimidine-5-carboxylate 97%

登记号

• CAS号: 38275-41-1
• MDL号: MFCD00194932
• PubChem SID: 162058530
• PubChem CID: 11194721

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3602142
• LogD (pH = 7.4): 1.3602155
• Log P: 1.3602155
• 摩尔折射率: 47.4525 cm^3
• 极化性: 17.928461 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 94 - 96 °C; 94-96°C; 96-97°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%; 98%