methyl 3-(2H5)cyclopropyl-3-oxopropanoate

• ChemBase编号: 165274
• 分子式: C7H10O3
• 平均质量: 142.1525
• 单一同位素质量: 142.06299418
• SMILES: C1(C(=O)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC(=O)C1CC1
• InChI: InChI=1S/C7H10O3/c1-10-7(9)4-6(8)5-2-3-5/h5H,2-4H2,1H3
• InChIKey: RIJWDPRXCXJDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(^2H₅)cyclopropyl-3-oxopropanoate
• IUPAC传统名: methyl 3-(^2H₅)cyclopropyl-3-oxopropanoate
• 别名: Methyl 3-Cyclopropyl-3-oxopropionate-d5; Methyl 2-(Cyclopropylcarbonyl)acetate-d5; β-Oxo-cyclopropanepropanoic-d5 Acid Methyl Ester; 3-Cyclopropyl-3-oxopropanoic-d5 Acid Methyl Ester

登记号

• PubChem SID: 162259407
• PubChem CID: 71315101

理论计算性质

• Acid pKa: 10.040366
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1575193
• LogD (pH = 7.4): 1.1565396
• Log P: 0.9241985
• 摩尔折射率: 34.7072 cm^3
• 极化性: 13.792176 Å^3
• 极化表面积: 43.37 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: Chloroform; Dichlormethane; Ethyl Acetate
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - C988777

Reagent used in the synthesis of Pitavastatin.

参考文献

• Mukaiyama, H., et al.: Chem. Pharm. Bull., 55, 881 (2007)
• Paruch, K., et al.: Bioorg. Med. Chem. Lett., 17, 6220 (2007)