ethyl 4-[(methoxycarbonyl)amino](6-13C,6,6-2H2)hex-5-enoate

• ChemBase编号: 172917
• 分子式: C10H17NO4
• 平均质量: 216.23893484
• 单一同位素质量: 216.11911287
• SMILES: C(=O)(CCC(C=[13CH2])NC(=O)OC)OCC
• Canonical SMILES: CCOC(=O)CCC(NC(=O)OC)C=[13CH2]
• InChI: InChI=1S/C10H17NO4/c1-4-8(11-10(13)14-3)6-7-9(12)15-5-2/h4,8H,1,5-7H2,2-3H3,(H,11,13)/i1+1
• InChIKey: KPKUVVDIZJKERG-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(methoxycarbonyl)amino](6-^1^3C,6,6-^2H₂)hex-5-enoate
• IUPAC传统名: ethyl 4-[(methoxycarbonyl)amino](6-^1^3C,6,6-^2H₂)hex-5-enoate
• 别名: 4-[(Methoxycarbonyl)amino]-5-hexenoic Acid Ethyl Ester-13C,d2; N-Methoxycarbonyl Vigabatrin-13C,d2 Ethyl Ester

登记号

• PubChem SID: 164228827
• PubChem CID: 71750066

理论计算性质

• Acid pKa: 14.426047
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.110055
• LogD (pH = 7.4): 1.110055
• Log P: 1.110055
• 摩尔折射率: 54.8758 cm^3
• 极化性: 21.631107 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - M261782

Used in the preparation of Vigabatrin.