2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride

• ChemBase编号: 104905
• 分子式: C19H36ClNO2
• 平均质量: 345.94764
• 单一同位素质量: 345.24345708
• SMILES: Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
• Canonical SMILES: CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC.Cl
• InChI: InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H
• InChIKey: GUBNMFJOJGDCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride
• IUPAC传统名: bentyl hydrochloride; dicyclomine hydrochloride
• 别名: [1,1'-Bicyclohexyl]-1-carboxylic Acid 2-(Diethylamino) Ethyl Ester, Hydrochloride; Dicyclomine, Hydrochloride; Dicycloverine HCl; DicycloMine Hydrochloride; 2-(Diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride; [1,1-Bicyclohexyl]-1-carboxylic acid 2-(diethylamino)ethyl ester hydrochloride; Dicyclomine hydrochloride; [Bicyclohexyl]-1-carboxylic acid diethylaminoethyl ester; DICYCLOMINE HYDROCHLORIDE

登记号

• CAS号: 67-92-5
• EC号: 200-671-1
• MDL号: MFCD00079158
• PubChem SID: 24278385; 162091739
• PubChem CID: 441344

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7454959
• LogD (pH = 7.4): 3.3570619
• Log P: 4.9258933
• 摩尔折射率: 91.7827 cm^3
• 极化性: 36.56283 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; Ether; H2O: soluble50 mg/mL; Water
• 外观: off-white powder; White Solid
• 熔点: 164-166°C; 164-166°C

安全信息

• 保存条件: -20°C Freezer; Room Temperature (15-30°C)
• RTECS编号: DT7350000
• 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; R:22
• 安全公开号: 26-36; S:36/37/39
• 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, Gloves

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

产品相关信息

• 纯度: ≥99% (TLC)
• 成盐信息: Hydrochloride
• Empirical Formula (Hill Notation): C19H35NO2 · HCl

详细说明

MP Biomedicals - 02157665

Hydrochloride

Sigma Aldrich - D7909

Biochem/physiol Actions
Competitive muscarinic acetylcholine receptor antagonist.

Toronto Research Chemicals - D439300

Used as a gastrointestinal antispasmodic antacid.