ethyl 2-[(5-chloro-2-nitrophenyl)(2H5)phenylcarbamoyl]acetate

• ChemBase编号: 164481
• 分子式: C17H15ClN2O5
• 平均质量: 362.7644
• 单一同位素质量: 362.06694927
• SMILES: c1cc(cc(c1[N+](=O)[O-])N(C(=O)CC(=O)OCC)c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)CC(=O)N(c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C17H15ClN2O5/c1-2-25-17(22)11-16(21)19(13-6-4-3-5-7-13)15-10-12(18)8-9-14(15)20(23)24/h3-10H,2,11H2,1H3
• InChIKey: ZRYOWWCGEBQSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-chloro-2-nitrophenyl)(^2H₅)phenylcarbamoyl]acetate
• IUPAC传统名: ethyl 2-[(5-chloro-2-nitrophenyl)(^2H₅)phenylcarbamoyl]acetate
• 别名: 3-[(5-Chloro-2-nitrophenyl)phenylamino]-3-oxo-propanoic Acid-d5 Ethyl Ester; 5'-Chloro-2'-nitro-N-phenyl-malonanilic Acid-d5 Ethyl Ester

登记号

• CAS号: 129973-74-6
• PubChem SID: 162258616
• PubChem CID: 71314779

理论计算性质

• Acid pKa: 12.945151
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.67194
• LogD (pH = 7.4): 3.671939
• Log P: 3.67194
• 摩尔折射率: 91.8058 cm^3
• 极化性: 34.92925 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - C374327

Reagent used in the preparation of substituted labelled Benzodiazepines.