7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 130334
• 分子式: C15H11ClN2O
• 平均质量: 270.71364
• 单一同位素质量: 270.05599066
• SMILES: Clc1cc2c(cc1)NC(=O)CN=C2c1ccccc1
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1
• InChI: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
• InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one; nordiazepam
• 别名: 去甲安定; 去甲西泮; Desmethyldiazepam; Diazepam; Nordazepam; 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one; 1-Demethyldiazepam; A 101; Calmday; DMDZ; Dealkylprazepam; Demethyldiazepam; Demoxazepam; Nordaz; Nordazepam; Nordiazepam; Norprazepam; Praxadium; Ro 5-2180; Stilny; Desmethyl Diazepam; Nordazepam

登记号

• CAS号: 1088-11-5
• EC号: 214-123-4
• MDL号: MFCD00063440
• PubChem SID: 162224613; 24894098
• PubChem CID: 2997
• CHEBI ID: 111762
• ATC码: N05BA16
• CHEMBL: 523
• Chemspider ID: 2890
• DrugBank ID: none
• KEGG ID: D08283
• 美国药典/FDA物质标识码: 67220MCM01
• 维基百科标题: Nordazepam

理论计算性质

• Acid pKa: 12.299821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.211054
• LogD (pH = 7.4): 3.2120032
• Log P: 3.2120204
• 摩尔折射率: 76.696 cm^3
• 极化性: 28.478273 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: DMSO; DMSO: >10 mg/mL; Methanol
• 外观: Off-White Solid; white to light tan powder
• 熔点: 208-210°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: DF1750000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 毒品管制信息: USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; kontrollierte Droge in Deutschland
• 保存温度: room temp

药理学性质

• 给药途径: Oral
• 排泄: Renal
• 半衰期: 36-200 hours
• 代谢: Hepatic
• 法定药品分级: Schedule IV(US)
• 相关基因信息: rat ... Tspo(24230)
• 生物活性机理: Benzodiazepine receptor agonist

产品相关信息

• 纯度: ≥98% (HPLC)
• 级别: analytical standard, for drug analysis
• 应用领域: Psychosedative; Relaxant; Tranquilizer

详细说明

Sigma Aldrich - D7282

Biochem/physiol Actions
地西泮的主要代谢物；GABAA 受体苯二氮卓调控位点的配体。
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D7282.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - D291595

The primary metabolite of Diazepam. A ligand for the GABAA receptor benzodiazepine modulatory site. Anxiolytic.Controlled substance (depressant).

参考文献

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