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-8-ium-8-olate

• ChemBase编号: 164293
• 分子式: C18H13ClFN3O
• 平均质量: 341.7667232
• 单一同位素质量: 341.07311795
• SMILES: c1(c(cccc1)F)C1=[N+](Cc2n(c3c1cc(cc3)Cl)c(nc2)C)[O-]
• Canonical SMILES: Clc1ccc2c(c1)C(=[N+]([O-])Cc1n2c(C)nc1)c1ccccc1F
• InChI: InChI=1S/C18H13ClFN3O/c1-11-21-9-13-10-22(24)18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
• InChIKey: FIDBLKWFRFIVLJ-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-8-ium-8-olate
• 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-8-ium-8-olate
• 别名: Midazolam 5-Oxide; 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 5-Oxide (Midazolam 5-Oxide)

登记号

• CAS号: 59468-83-6
• PubChem SID: 162258428
• PubChem CID: 15563268

理论计算性质

• Acid pKa: 18.574226
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.68133706
• LogD (pH = 7.4): 1.5184445
• Log P: 1.5733
• 摩尔折射率: 102.8868 cm^3
• 极化性: 34.508144 Å^3
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid
• 熔点: 233°C dec.

详细说明

Toronto Research Chemicals - C366425

A metabolite of Midazolam (M343000).