ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}acetate

• ChemBase编号: 168695
• 分子式: C11H12Cl2N2O4
• 平均质量: 307.12998
• 单一同位素质量: 306.01741223
• SMILES: c1c(c(c(c(c1)[N+](=O)[O-])CNCC(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)CNCc1c(ccc(c1Cl)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C11H12Cl2N2O4/c1-2-19-10(16)6-14-5-7-9(15(17)18)4-3-8(12)11(7)13/h3-4,14H,2,5-6H2,1H3
• InChIKey: NSGVBEKJYQRLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}acetate
• IUPAC传统名: ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}acetate
• 别名: N-[(2,3-Dichloro-6-nitrophenyl)methyl]glycine Ethyl Ester; Ethyl 2-(6-Nitro-2,3-dichlorobenzyl)glycine

登记号

• CAS号: 85325-11-7
• PubChem SID: 162262827
• PubChem CID: 9922594

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6174881
• LogD (pH = 7.4): 2.6597867
• Log P: 2.6603534
• 摩尔折射率: 71.8426 cm^3
• 极化性: 27.65702 Å^3
• 极化表面积: 84.15 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; Ethyl Acetate
• 外观: Red Solid

详细说明

Toronto Research Chemicals - E925190

Intermediate in the preparation of Anagrelide.