2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one hydrochloride

• ChemBase编号: 132174
• 分子式: C13H17Cl2NO
• 平均质量: 274.18618
• 单一同位素质量: 273.06871953
• SMILES: CNC1(CCCCC1=O)c1ccccc1Cl.Cl
• Canonical SMILES: CNC1(CCCCC1=O)c1ccccc1Cl.Cl
• InChI: InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H
• InChIKey: VCMGMSHEPQENPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one hydrochloride
• IUPAC传统名: ketamine hydrochloride
• 别名: (±)-氯胺酮 盐酸盐; (±)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride; (±)-Ketamine hydrochloride; 2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone Hydrochloride; (+/-)-2-(o-Chlorophenyl)-2-(methylamino)cyclohexanone Hydrochloride; (+/-)-Ketamine Hydrochloride; CI 581; CL369; Calipsol; Kalipsol; Ketaject; Ketalar; Ketanarkon; Ketanest; Ketavet; Ketolar; Vetalar; Ketamine Hydrochloride

登记号

• CAS号: 1867-66-9
• EC号: 217-484-6
• MDL号: MFCD00051420
• PubChem SID: 24896222; 162226451
• PubChem CID: 15851

理论计算性质

• Acid pKa: 18.783304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4100732
• LogD (pH = 7.4): 3.0185769
• Log P: 3.3473027
• 摩尔折射率: 65.5538 cm^3
• 极化性: 25.949158 Å^3
• 极化表面积: 29.1 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: H2O: soluble200 mg/mL; Methanol
• 外观: white solid; White to Off-White Solid
• 熔点: 252-254°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• RTECS编号: GW1400000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 毒品管制信息: USDEA Schedule III; stupéfiant; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - K2753

Biochem/physiol Actions
Selective NMDA glutamate receptor antagonist; veterinary anesthetic.

Toronto Research Chemicals - K165300

Anesthetic (intravenous). Controlled substance (depressant).

参考文献

• Sass, W.C., et al.: Anal. Profiles Drug Subs., 6, 297 (1977)
• Reich, D.L., et al.: Can. J. Anaesth., 36, 186 (1977)