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

• ChemBase编号: 168394
• 分子式: C11H14Cl2N2O2
• 平均质量: 279.13236968
• 单一同位素质量: 278.04994273
• SMILES: c1c(c(c(c(c1)N)CN[13CH2][13C](=O)OCC)Cl)Cl
• Canonical SMILES: CCO[13C](=O)[13CH2]NCc1c(N)ccc(c1Cl)Cl
• InChI: InChI=1S/C11H14Cl2N2O2/c1-2-17-10(16)6-15-5-7-9(14)4-3-8(12)11(7)13/h3-4,15H,2,5-6,14H2,1H3/i6+1,10+1
• InChIKey: GXKCDDOGWWCMAO-UFYQYTSASA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(6-amino-2,3-dichlorophenyl)methyl]amino}(1,2-^1^3C₂)acetate
• IUPAC传统名: ethyl 2-{[(6-amino-2,3-dichlorophenyl)methyl]amino}(1,2-^1^3C₂)acetate
• 别名: N-[(6-Amino-2,3-dichlorophenyl)methyl]glycine Ethyl Ester-13C2; Ethyl (2-Amino-5,6-dichlorobenzyl)aminoacetate-13C2; Ethyl N-(6-Amino-2,3-dichlorobenzyl)glycine-13C2; Anagrelide Impurity A-13C2; Ethyl 2-(6-Amino-2,3-dichlorobenzyl)glycine-13C2(Anagrelide Impurity A)

登记号

• PubChem SID: 162262526
• PubChem CID: 71316536

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8029697
• LogD (pH = 7.4): 1.8902096
• Log P: 1.8914434
• 摩尔折射率: 69.2183 cm^3
• 极化性: 26.791216 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Toluene
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - E898182

Isotope labelled Anagrelide impurity A.

参考文献

• Molamas, M.S., et al.: J. Med. Chem., 34, 1492 (1991)
• Brogden, R.N., et al.: Drugs, 47, 809 (1991)
• Brase, S., et al.: Bioorg. Med. Chem. Lett., 10, 2415 (1991)