ethyl 4-chloro-5-methyl-7-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 91922
• 分子式: C16H14ClN3O2
• 平均质量: 315.75426
• 单一同位素质量: 315.07745438
• SMILES: n1(c2ccccc2)c2c(c(ncn2)Cl)c(c1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)c2c(n1c1ccccc1)ncnc2Cl
• InChI: InChI=1S/C16H14ClN3O2/c1-3-22-16(21)13-10(2)12-14(17)18-9-19-15(12)20(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: CSIMHLZSLGNDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-5-methyl-7-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-chloro-5-methyl-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate
• 别名: Ethyl 4-chloro-3-methyl-1-phenyl-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate, tech; ethyl 4-chloro-5-methyl-7-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

登记号

• CAS号: 245728-43-2
• MDL号: MFCD00096734
• PubChem SID: 162078620
• PubChem CID: 2736383

理论计算性质

• 极化性: 33.337143 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5583193
• LogD (pH = 7.4): 3.563237
• Log P: 3.5633
• 摩尔折射率: 96.3137 cm^3

分子性质

理化性质

• 熔点: 115-117°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: TECH