(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol

• ChemBase编号: 74
• 分子式: C7H9ClO
• 平均质量: 144.59876
• 单一同位素质量: 144.03419259
• SMILES: Cl/C=C/C(O)(CC)C#C
• Canonical SMILES: CCC(C#C)(/C=C/Cl)O
• InChI: InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+
• InChIKey: ZEHYJZXQEQOSON-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (1E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol; 1-chloro-3-ethylpent-1-en-4-yn-3-ol
• IUPAC传统名: ethchlorvynol; 1-chloro-3-ethylpent-1-en-4-yn-3-ol
• 商标名: Alvinol; Arvynol; Normonson; Normosan; Normoson; Nostel; Nromoson; Placidil; Placidyl; Roeridorm; Serenesil; Serenil; Serensil; Serensiloline
• 别名: 1-Chloro-3-ethyl-1-penten-4-yn-3-ol; 3-(β-Chlorvinyl)-1-pentyn-3-ol; Alvinol; Arvynol; Ethchlorvynol; Ethyl β-Chlorovinyl Ethynyl Carbinol; NSC 30372; Normoson; Nostel; Placidyl; Roeridorm; Serenesil; Serensil; Aethyl-chlorvynol; Ethochlorvynol; Ethychlorvynol; Ethclorvynol; Ethchlorvinyl; Ethchlorvinol; Ethchlorovynol; Etchlorvinolo; Ethchlorvynol

登记号

• CAS号: 113-18-8
• PubChem SID: 160963537
• PubChem CID: 5281077
• ATC码: N05CM08
• CHEMBL: 591
• Chemspider ID: 4444534
• DrugBank ID: DB00189
• KEGG ID: D00704
• 美国药典/FDA物质标识码: 6EIM3851UZ
• 维基百科标题: Ethchlorvynol

理论计算性质

JChem

• Acid pKa: 12.877911
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6208194
• LogD (pH = 7.4): 1.620818
• Log P: 1.6208194
• 摩尔折射率: 38.6382 cm^3
• 极化性: 14.74078 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.45
• LOG S: -3.0
• 溶解度: 1.43e-01 g/l

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colorless Oil
• 疏水性(logP): 1.8

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

药理学性质

• 给药途径: Oral
• 蛋白结合率: 35–50%
• 法定药品分级: Schedule IV

详细说明

DrugBank - DB00189

• Drug Groups: illicit; approved
• Description: Ethchlorvynol is a sedative and hypnotic drug. It has been used to treat insomnia, but has been largely superseded and is only offered where an intolerance or allergy to other drugs exists. [Wikipedia]
• Indication: Used for short-term hypnotic therapy in the management of insomnia for periods of up to one week in duration; however, this medication generally has been replaced by other sedative-hypnotic agents.
• Pharmacology: Ethchlorvynol is a sedative drug and schedule IV (USA) controlled substance. It produces cerebral depression, however the exact mechanism of action is not known.
• Toxicity: Symptoms of overdose include thrombocytopenia.
• Affected Organisms: Humans and other mammals
• Biotransformation: About 90% of a dose is metabolized in the liver. Some ethchlorvynol may also be metabolized in the kidneys. Ethchlorvynol and metabolites undergo extensive enterohepatic recirculation.
• Absorption: Rapidly absorbed from gastrointestinal tract.
• Half Life: Plasma half-life is approximately 10 to 20 hours, terminal half-life is 21-100 hours.
• Protein Binding: 35-50%
• External Links: Wikipedia; Drugs.com

Toronto Research Chemicals - E677000

Controlled substance (depressant). Sedative; hypnotic.

参考文献

• Horwitz, et al.: Drug Metab. Dispos., 8, 77 (1980)