tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate

• ChemBase编号: 274184
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: N1(C(=O)N(C(C1=O)(C)C)CC#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CCN1C(=O)N(C(=O)C1(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O4/c1-11(2,3)19-10(18)15-8(16)12(4,5)14(7-6-13)9(15)17/h7H2,1-5H3
• InChIKey: IHJJXOKHRFPVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate
• 别名: tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate

登记号

• MDL号: MFCD18838742
• PubChem SID: 164330094
• PubChem CID: 54593059

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.972777
• LogD (pH = 7.4): 0.972777
• Log P: 0.972777
• 摩尔折射率: 65.209 cm^3
• 极化性: 25.277802 Å^3
• 极化表面积: 90.71 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: 149 - 151°C
• 疏水性(logP): 1.492

产品相关信息

• 纯度: 95%