ethyl 4-(2-bromoacetyl)benzoate

• ChemBase编号: 168435
• 分子式: C11H11BrO3
• 平均质量: 271.10724
• 单一同位素质量: 269.98915621
• SMILES: c1c(ccc(c1)C(=O)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C(=O)CBr
• InChI: InChI=1S/C11H11BrO3/c1-2-15-11(14)9-5-3-8(4-6-9)10(13)7-12/h3-6H,2,7H2,1H3
• InChIKey: XMIVTAOFQJBIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-bromoacetyl)benzoate
• IUPAC传统名: ethyl 4-(2-bromoacetyl)benzoate
• 别名: 4-(2-Bromoacetyl)benzoic Acid Ethyl Ester; Ethyl 4-(2'-Bromoacetyl)benzoate; 4-(2-Bromo-acetyl)-benzoic acid ethyl ester

登记号

• CAS号: 81590-55-8
• PubChem SID: 162262567
• PubChem CID: 11966043

理论计算性质

• Acid pKa: 15.149448
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6140172
• LogD (pH = 7.4): 2.6140172
• Log P: 2.6140172
• 摩尔折射率: 60.9714 cm^3
• 极化性: 23.113766 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - E900150

An intermediate used in the preparation of various enzymatic inhibitors

参考文献

• Klupsch, F., et al.: Chem. Pharm. Bull., 54, 1318 (2006)
• Kaila, N., et al.: J. Med. Chem., 50, 21 (2006)
• Tomishima, M., et al.: Bioorg. Med. Chem. Lett., 18, 2886 (2006)