[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]methanol

• ChemBase编号: 153203
• 分子式: C18H13ClFN3O
• 平均质量: 341.7667232
• 单一同位素质量: 341.07311795
• SMILES: c1ccc(c(c1)C1=NCc2cnc(n2c2c1cc(cc2)Cl)CO)F
• Canonical SMILES: OCc1ncc2n1c1ccc(cc1C(=NC2)c1ccccc1F)Cl
• InChI: InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2
• InChIKey: QHSMEGADRFZVNE-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]methanol; [12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,8,10,12-hexaen-3-yl]methanol
• 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]methanol; [12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,8,10,12-hexaen-3-yl]methanol
• 别名: 8-Chloro-6-(2-fluorophenyl)-1-hydroxymethyl-4H-imidazo[1,5a][1,4]benzodiazepine; 1′-Hydroxymidazolam; 8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanol; 1-Hydroxymidazolam; Ro 21-6347; α-Hydroxymidazolam; 1'-Hydroxy Midazolam

登记号

• CAS号: 59468-90-5
• MDL号: MFCD00871458
• PubChem SID: 24724655; 162247342
• PubChem CID: 107917

理论计算性质

• Acid pKa: 13.948225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3677003
• LogD (pH = 7.4): 2.4775913
• Log P: 2.4792
• 摩尔折射率: 101.1319 cm^3
• 极化性: 34.643696 Å^3
• 极化表面积: 50.41 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: DMSO; Ethtyl Acetate
• 外观: white to off-white; White to Off-White Solid
• 熔点: >250oC (dec.)

安全信息

• 保存条件: Controlled Substance, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C18H13ClFN3O

详细说明

Sigma Aldrich - UC430

Application
CYP3A4 metabolite of midazolam.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. UC430.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - H948420

A metabolite of Midazolam (M343000).

参考文献

• Dundee, J., et al.: Drugs, 28, 519 (1984)
• Galetin, A., et al.: Drug Metab. Dispos., 30, 1512 (1984)
• Uchaipichat, V., et al.: Drug Metab. Dispos., 34, 449 (1984)
• Lewis, B., et al.: Biochem. Pharmacol., 73, 1463 (1984)