methyl 2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}-3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

• ChemBase编号: 162504
• 分子式: C21H28F3N3O7
• 平均质量: 491.4581296
• 单一同位素质量: 491.18793491
• SMILES: c1cc(c(c(c1)C1(N=N1)C(F)(F)F)OCCOCCOCCNC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1OCCOCCOCCNC(=O)OC(C)(C)C)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O7/c1-19(2,3)34-18(29)25-8-9-31-10-11-32-12-13-33-16-14(17(28)30-4)6-5-7-15(16)20(26-27-20)21(22,23)24/h5-7H,8-13H2,1-4H3,(H,25,29)
• InChIKey: PEBFESZXMUDZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}-3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
• IUPAC传统名: methyl 2-[2-(2-{2-[(tert-butoxycarbonyl)amino]ethoxy}ethoxy)ethoxy]-3-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• 别名: 2-[(12,12-Dimethyl-10-oxo-3,6,11-trioxa-9-azatridec-1-yl)oxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid Methyl Ester; 2-[2-[2-(2-t-Boc-aminoethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid Methyl Ester

登记号

• CAS号: 165963-73-5
• PubChem SID: 162256639
• PubChem CID: 46783674

理论计算性质

• Acid pKa: 14.432258
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7106411
• LogD (pH = 7.4): 3.7106411
• Log P: 3.7106411
• 摩尔折射率: 113.1306 cm^3
• 极化性: 43.197357 Å^3
• 极化表面积: 117.04 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Yellow Oil

安全信息

• 保存条件: Amber Vial, Refrigerator

详细说明

Toronto Research Chemicals - B618600

A cross-linking reagent.

参考文献

• Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
• Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
• Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)