methyl 6-cyano-7-methyl-1,5-dioxo-1,2,3,5-tetrahydroindolizine-2-carboxylate

• ChemBase编号: 165151
• 分子式: C12H10N2O4
• 平均质量: 246.2188
• 单一同位素质量: 246.06405681
• SMILES: c1(c(c(=O)n2c(c1)C(=O)C(C2)C(=O)OC)C#N)C
• Canonical SMILES: COC(=O)C1Cn2c(C1=O)cc(c(c2=O)C#N)C
• InChI: InChI=1S/C12H10N2O4/c1-6-3-9-10(15)8(12(17)18-2)5-14(9)11(16)7(6)4-13/h3,8H,5H2,1-2H3
• InChIKey: AEGPSCYSNZOUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-cyano-7-methyl-1,5-dioxo-1,2,3,5-tetrahydroindolizine-2-carboxylate
• IUPAC传统名: methyl 6-cyano-7-methyl-1,5-dioxo-2,3-dihydroindolizine-2-carboxylate
• 别名: 6-Cyano-1,2,3,5-tetrahydro-7-methyl-1,5-dioxo-2-Indolizinecarboxylic Acid Methyl Ester

登记号

• CAS号: 66917-18-8
• PubChem SID: 162259284
• PubChem CID: 15548171

理论计算性质

• Acid pKa: 9.5759945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07188841
• LogD (pH = 7.4): 0.06906129
• Log P: 0.071924575
• 摩尔折射率: 62.3351 cm^3
• 极化性: 22.906296 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Pink Solid

详细说明

Toronto Research Chemicals - C987690

Intermediate in the preparation of Camptothecin derivatives, for their therapeutic use as antitumor agents.