ethyl 4-chloro-2-(ethylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 107613
• 分子式: C9H11ClN2O2S
• 平均质量: 246.71384
• 单一同位素质量: 246.02297628
• SMILES: CCOC(=O)c1cnc(SCC)nc1Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)SCC
• InChI: InChI=1S/C9H11ClN2O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3
• InChIKey: LHLXRHNNXBXIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-(ethylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-(ethylsulfanyl)pyrimidine-5-carboxylate
• 别名: 5-CARBETHOXY-4-CHLORO-2-ETHYLMERCAPTOPYRIMIDINE

登记号

• PubChem SID: 162106119
• PubChem CID: 97413

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.794273
• LogD (pH = 7.4): 2.7942753
• Log P: 2.7942753
• 摩尔折射率: 62.864998 cm^3
• 极化性: 23.600319 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

详细说明

MP Biomedicals - 05204347

MP Biomedicals Rare Chemical collection