chloromethyl ethyl carbonate

• ChemBase编号: 164430
• 分子式: C4H7ClO3
• 平均质量: 138.54958
• 单一同位素质量: 138.00837176
• SMILES: C(OC(=O)OCCl)C
• Canonical SMILES: CCOC(=O)OCCl
• InChI: InChI=1S/C4H7ClO3/c1-2-7-4(6)8-3-5/h2-3H2,1H3
• InChIKey: RTFGZMKXMSDULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: chloromethyl ethyl carbonate
• IUPAC传统名: chloromethyl ethyl carbonate
• 别名: Carbonic Acid Chloromethyl Ethyl Ester; Chloromethyl Ethyl Carbonate

登记号

• CAS号: 35179-98-7
• MDL号: MFCD00137995
• PubChem SID: 162258565
• PubChem CID: 5325479

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5124044
• LogD (pH = 7.4): 1.5124044
• Log P: 1.5124044
• 摩尔折射率: 28.4244 cm^3
• 极化性: 11.583411 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - C369300

A reagent used in the preparation of hepatitis C virus NS3 protease inhibitors and PMPA prodrugs with antiretroviral activity.

参考文献

• Sheng, X. et al.: Bioorg, Med. Chem. Lett., 169, 3453 (2009)
• Arimilli, M.N. et al.: Antiviral Chem. Chemother., 8, 557 (2009)