[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methyl acetate

• ChemBase编号: 159027
• 分子式: C20H15ClFN3O2
• 平均质量: 383.8034032
• 单一同位素质量: 383.08368264
• SMILES: c12c(C(=NCc3n1c(nc3)COC(=O)C)c1c(cccc1)F)cc(cc2)Cl
• Canonical SMILES: CC(=O)OCc1ncc2n1c1ccc(cc1C(=NC2)c1ccccc1F)Cl
• InChI: InChI=1S/C20H15ClFN3O2/c1-12(26)27-11-19-23-9-14-10-24-20(15-4-2-3-5-17(15)22)16-8-13(21)6-7-18(16)25(14)19/h2-9H,10-11H2,1H3
• InChIKey: YEVFNJFFUSOLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methyl acetate
• IUPAC传统名: [12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methyl acetate
• 别名: 1-Acetoxymethyl-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine; 8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanol 1-Acetate; 1’-Acetoxymidazolam; 1'-Acetoxy Midazolam

登记号

• CAS号: 59468-89-2
• PubChem SID: 162253162
• PubChem CID: 15563271

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8001904
• LogD (pH = 7.4): 2.9067488
• Log P: 2.9083
• 摩尔折射率: 110.2834 cm^3
• 极化性: 38.488777 Å^3
• 极化表面积: 56.48 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: Off-White Solid
• 熔点: 168-170°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A167125

A metabolite of Midazolam (M343000).