methyl 2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

• ChemBase编号: 171404
• 分子式: C10H7F3N2O3
• 平均质量: 260.1693896
• 单一同位素质量: 260.04087675
• SMILES: c1cc(c(cc1C1(N=N1)C(F)(F)F)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1O)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c1-18-8(17)6-3-2-5(4-7(6)16)9(14-15-9)10(11,12)13/h2-4,16H,1H3
• InChIKey: UESDLZIPGDGBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
• IUPAC传统名: methyl 2-hydroxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• 别名: 2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]Benzoic acid,, methyl ester; 2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid, Methyl Ester

登记号

• CAS号: 165963-72-4
• PubChem SID: 164227314
• PubChem CID: 10332815

理论计算性质

• Acid pKa: 9.424264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6135333
• LogD (pH = 7.4): 3.6095302
• Log P: 3.6135845
• 摩尔折射率: 53.7385 cm^3
• 极化性: 19.669058 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Light Yellow Solid
• 熔点: 47-49°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer
• 保存注意事项: Light and Moisture Sensitive

详细说明

Toronto Research Chemicals - H971525

A photoaffinity 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)