ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}(1,2-13C2)acetate

• ChemBase编号: 168696
• 分子式: C11H12Cl2N2O4
• 平均质量: 309.11528968
• 单一同位素质量: 308.02412191
• SMILES: c1c(c(c(c(c1)[N+](=O)[O-])CN[13CH2][13C](=O)OCC)Cl)Cl
• Canonical SMILES: CCO[13C](=O)[13CH2]NCc1c(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/i6+1,10+1
• InChIKey: NSGVBEKJYQRLIP-UFYQYTSASA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}(1,2-^1^3C₂)acetate
• IUPAC传统名: ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}(1,2-^1^3C₂)acetate
• 别名: N-[(2,3-Dichloro-6-nitrophenyl)methyl]glycine Ethyl Ester-13C2; Ethyl 2-(6-Nitro-2,3-dichlorobenzyl)glycine-13C2

登记号

• PubChem SID: 162262828
• PubChem CID: 71316648

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: Yellow Solid

详细说明

Toronto Research Chemicals - E925192

Intermediate in the preparation of labelled Anagrelide.