1-ethynylcyclohexyl carbamate

• ChemBase编号: 903
• 分子式: C9H13NO2
• 平均质量: 167.20502
• 单一同位素质量: 167.09462866
• SMILES: O(C1(CCCCC1)C#C)C(=O)N
• Canonical SMILES: C#CC1(CCCCC1)OC(=O)N
• InChI: InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
• InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethynylcyclohexyl carbamate
• IUPAC传统名: ethinamate
• 商标名: Valmid; Valmidate; Volamin; Valamin; Valaminettae; Valaminetten
• 别名: 1-乙炔基环己醇氨基甲酸酯; 炔己蚁胺; Ethinamate; USAF EL-42; Ethinamat; Ethinimate; Etinamate; Ethinamate

登记号

• CAS号: 126-52-3
• EC号: 204-789-4
• MDL号: MFCD00063343
• PubChem SID: 24894502; 46507468; 160964366
• PubChem CID: 3284
• CHEBI ID: 4884
• CHEMBL: 1576
• Chemspider ID: 3169
• DrugBank ID: DB01031
• KEGG ID: D00703
• 美国药典/FDA物质标识码: IAN371PP48
• 维基百科标题: Ethinamate

理论计算性质

JChem

• Acid pKa: 15.371113
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5401251
• LogD (pH = 7.4): 1.5401251
• Log P: 1.5401251
• 摩尔折射率: 44.5735 cm^3
• 极化性: 17.399368 Å^3
• 极化表面积: 52.32 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: 1.09
• LOG S: -3.2
• 溶解度: 1.06e-01 g/l

分子性质

理化性质

• 溶解度: 2500 mg/L
• 疏水性(logP): 1.2

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 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, Faceshields, Gloves
• 毒品管制信息: USDEA Schedule IV; Home Office Schedule 3; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

药理学性质

• 给药途径: Oral
• 法定药品分级: Rx-only
• 相关基因信息: human ... CA1(759)

产品相关信息

• 级别: analytical standard, for drug analysis

详细说明

DrugBank - DB01031

• Drug Groups: illicit; approved
• Description: Ethinamate is a short-acting sedative-hypnotic medication used to treat insomnia. Regular use leads to tolerance, and it is usually not effective for more than 7 days. Structurally, it does not resemble the barbituates, but it shares many effects with this class of drugs; the depressant effects of ethinamate are, however, generally milder than those of most barbiturates.
• Indication: Used for the short-term treatment of insomnia, however, it generally has been replaced by other sedative-hypnotic agents.
• Pharmacology: Ethinamate is used to treat insomnia (trouble in sleeping). However, it has generally been replaced by other medicines for the treatment of insomnia. If ethinamate is used regularly (for example, every day) to help produce sleep, it is usually not effective for more than 7 days. Structurally, it does not resemble the barbiturates, but it shares many effects with this class of drugs; the depressant effects of ethinamate are, however, generally milder than those of most barbiturates. Continued and inappropriate use of ethinamate can lead to tolerance and physical dependence, with withdrawal symptoms very similar to those of the barbiturates.
• Toxicity: Symptoms of overdose include shortness of breath or slow or troubled breathing, slow heartbeat, severe weakness, chronic confusion, slurred speech, and staggering.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Absorption: Rapidly absorbed following oral administration.
• Half Life: 2.5 hours
• External Links: Wikipedia

Sigma Aldrich - E3258

Biochem/physiol Actions
尿烷衍生物，起效快，历时短