12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl acetate

• ChemBase编号: 158993
• 分子式: C20H15ClFN3O2
• 平均质量: 383.8034032
• 单一同位素质量: 383.08368264
• SMILES: c1(c(cccc1)F)C1=NC(c2n(c3c1cc(cc3)Cl)c(nc2)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1N=C(c2ccccc2F)c2c(n3c1cnc3C)ccc(c2)Cl
• InChI: InChI=1S/C20H15ClFN3O2/c1-11-23-10-18-20(27-12(2)26)24-19(14-5-3-4-6-16(14)22)15-9-13(21)7-8-17(15)25(11)18/h3-10,20H,1-2H3
• InChIKey: ZJOYIVDHZXTWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl acetate
• IUPAC传统名: 12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl acetate
• 别名: 4-Acetoxy-8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine; 4-Acetoxy Midazolam

登记号

• CAS号: 59468-84-7
• PubChem SID: 162253128
• PubChem CID: 15563269

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6516635
• LogD (pH = 7.4): 3.3306623
• Log P: 3.3584
• 摩尔折射率: 109.6111 cm^3
• 极化性: 38.413525 Å^3
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: 194-196°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - A164700

A metabolite of Midazolam (M343000).