7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 94265
• 分子式: C15H10ClFN2O
• 平均质量: 288.7041032
• 单一同位素质量: 288.04656885
• SMILES: N1c2c(cc(cc2)Cl)C(=NCC1=O)c1c(cccc1)F
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
• InChIKey: UVCOILFBWYKHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• 别名: 脱烃基氟胺安定; 7-氯-5-(2-氟苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮; 5-(2-Fluorophenyl)-1,3-dihydro-7-chloro-2H-1,4-benzodiazepin-2-one; 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; CM 7116; Desalkylflurazepam; Descarbethoxyloflazepate; N-Desalkyl-2-oxoquazepam; Norflurazepam; Norflutoprazepam; Ro 5-3367; Sch 17514; Norfludiazepam; nor-Flurazepam; Norfludiazepam; 5-(2-Fluorophenyl)-7-chloro-1,4-benzodiazepin-2-one

登记号

• CAS号: 2886-65-9
• EC号: 220-748-3
• MDL号: MFCD00083443
• PubChem SID: 162080920; 24897352
• PubChem CID: 4540

理论计算性质

• Acid pKa: 12.288032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3546355
• LogD (pH = 7.4): 3.354716
• Log P: 3.3547225
• 摩尔折射率: 76.9124 cm^3
• 极化性: 28.176514 Å^3
• 极化表面积: 41.46 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: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Light Yellow Solid
• 熔点: 204-206°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• RTECS编号: DF2370100
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 毒品管制信息: USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; regulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• 纯度: ≥98%
• 级别: analytical standard, for drug analysis

详细说明

Sigma Aldrich - N2144

Biochem/physiol Actions
氟胺安定的主要人体代谢物
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N2144.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - F595240

The major human metabolite of Flurazepam. Controlled substance.

参考文献

• Ochs, H.R., et al.: Pharmacology, 36, 166 (1988)
• Capello, S., et al.: Drug Metab. Dispos., 18, 190 (1988)