ethyl (2Z)-2-cyano-3-methyl(5,5,5-2H3)pent-2-enoate

• ChemBase编号: 165142
• 分子式: C9H13NO2
• 平均质量: 167.20502
• 单一同位素质量: 167.09462866
• SMILES: C(=C(\C(=O)OCC)/C#N)(\CC)/C
• Canonical SMILES: CCOC(=O)/C(=C(\CC)/C)/C#N
• InChI: InChI=1S/C9H13NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h4-5H2,1-3H3/b8-7-
• InChIKey: WBPLDHMXQALQAT-FPLPWBNLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z)-2-cyano-3-methyl(5,5,5-^2H₃)pent-2-enoate
• IUPAC传统名: ethyl (2Z)-2-cyano-3-methyl(5,5,5-^2H₃)pent-2-enoate
• 别名: (E/Z)-Ethyl 2-Cyano-3-methyl-2-pentenoate-d3; NSC 67978-d3; (E/Z)-2-Cyano-3-methyl-2-pentenoic Acid Ethyl Ester-d3

登记号

• PubChem SID: 162259275
• PubChem CID: 71315055

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1554062
• LogD (pH = 7.4): 2.1554062
• Log P: 2.1554062
• 摩尔折射率: 46.4192 cm^3
• 极化性: 17.681908 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - C987532

Intermediate in the preparation of labelled Ethosuximide.

参考文献

• Murray, W., et al.: Bioorg. Med. Chem. Lett., 3, 785 (1993)
• Schoen, U., et al.: J. Med. Chem., 41, 318 (1993)