2-(diethylamino)ethyl 2,2-diphenylacetate hydrochloride

• ChemBase编号: 110014
• 分子式: C20H26ClNO2
• 平均质量: 347.87894
• 单一同位素质量: 347.16520676
• SMILES: Cl.CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC.Cl
• InChI: InChI=1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
• InChIKey: LKPINBXAWIMZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 2,2-diphenylacetate hydrochloride
• IUPAC传统名: adiphenine hydrochloride
• 别名: 二苯乙酸 2-(二乙胺基)乙酯; 解痉素 盐酸盐; α-Phenylbenzeneacetic acid 2-[diethylamino]ethyl ester; ADIPHENINE HYDROCHLORIDE; Diphenylacetic acid 2-(diethylamino)ethyl ester; Adiphenine hydrochloride; α-Phenylbenzeneacetic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; Diphenylacetic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; 2-Diethylaminoethyl Diphenylacetate Hydrochloride; Adifenin Hydrochloride; Adiphen Hydrochloride; Difacil Hydrochloride; Diphacil Hydrochloride; NSC 129224; Patrovina; Paxil; Sentiv; Spasmolytin; Spasmolytin Hydrochloride; Spasnil; Trasentin Hydrochloride; Trasentine Hydrochloride; Vegantin; β-Diethylaminoethyl Diphenylacetate Hydrochloride; Adiphenine HCl

登记号

• CAS号: 50-42-0
• EC号: 200-036-9
• MDL号: MFCD00050508
• PubChem SID: 24890795; 162095540
• PubChem CID: 5763

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.98554623
• LogD (pH = 7.4): 2.597116
• Log P: 4.165939
• 摩尔折射率: 94.3205 cm^3
• 极化性: 36.974365 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: AH2625000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

药理学性质

• 作用靶点: Others

产品相关信息

• 级别: analytical standard, for drug analysis
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C20H25NO2 · HCl

详细说明

MP Biomedicals - 05213386

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - A291580

Adiphenine is an anticholinergic. Adiphenine is used as an antispasmodic.

参考文献

• Jordan, D., et al.: Eur. J. Pharmacol., 41, 53 (1977)
• Michelot, J., et al.: Xenobiotica, 11, 123 (1977)