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

• ChemBase编号: 167847
• 分子式: C18H13ClFN3O2
• 平均质量: 357.7661232
• 单一同位素质量: 357.06803257
• SMILES: c1(c(cccc1)F)C1=NC(c2n(c3c1cc(cc3)Cl)c(nc2)CO)O
• Canonical SMILES: OCc1ncc2n1c1ccc(cc1C(=NC2O)c1ccccc1F)Cl
• InChI: InChI=1S/C18H13ClFN3O2/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-18(25)15-8-21-16(9-24)23(14)15/h1-8,18,24-25H,9H2
• InChIKey: OJDUJEPGFILARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
• IUPAC传统名: 12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
• 别名: 8-Chloro-6-(2-fluorophenyl)-4-hydroxy-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanol; Ro 22-0284; 1',4-Dihydroxy Midazolam

登记号

• CAS号: 64740-68-7
• PubChem SID: 162261980
• PubChem CID: 10316307

理论计算性质

• Acid pKa: 11.468583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.019703
• LogD (pH = 7.4): 2.0729344
• Log P: 2.0737
• 摩尔折射率: 102.1618 cm^3
• 极化性: 35.28941 Å^3
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol (Sparingly)
• 外观: White to Off-White Solid
• 熔点: >195°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D453400

A metabolite of Midazolam (M343000).

参考文献

• Soucek, P., et al.: Xenobiotica, 22, 83 (1992)
• Ghosal, A., et al.: Drug Metab. Dispos., 24, 940 (1992)
• Kobayashi, K., et al.: Biochem. Pharmacol., 63, 889 (1992)