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

• ChemBase编号: 107407
• 分子式: C20H26ClNO3
• 平均质量: 363.87834
• 单一同位素质量: 363.16012138
• SMILES: Cl.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC.Cl
• InChI: InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H
• InChIKey: ZCEHOOLYWQBGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate hydrochloride
• IUPAC传统名: benactyzine hydrochloride
• 别名: α-羟基-α-苯基苯乙酸 2-(二乙氨基)乙酯; 2-(二乙氨基)乙基二苯乙醇酸酯 盐酸盐; 胃复康; 贝那替嗪 盐酸盐; BENACTIZINE HYDROCHLORIDE; α-Hydroxy-α-phenylbenzeneacetic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; Benzilic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; 2-Diethylaminoethanol Benzilate-HCl; 2-Diethylaminoethyl Diphenylglycolate Hydrochloride; AY 5406; AY 5406-1; Actozine; Aktozin; Amisyl; Benaktin; Cafron; Cedad; Cevanol; Destendo; Suavitil; Tranquillin; Valladan; Valladon; Win 5606; Benactyzine Hydrochloride; α-Hydroxy-α-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester; 2-(Diethylamino)ethyl benzilate hydrochloride; Benactyzine; Benactyzine hydrochloride

登记号

• CAS号: 57-37-4
• EC号: 200-324-4
• MDL号: MFCD00012624
• PubChem SID: 24891970; 162093497
• PubChem CID: 66448

理论计算性质

• Acid pKa: 11.053893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2553569
• LogD (pH = 7.4): 1.8668724
• Log P: 3.4357016
• 摩尔折射率: 95.7675 cm^3
• 极化性: 37.559242 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 177-178°C; 177-179 °C(lit.)

安全信息

• RTECS编号: DD2800000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 23/24/25; R:25
• 安全公开号: 36/37/39-45; S:28-29-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331
• GHS警示性声明: P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 98%
• 线性分子式: (C6H5)2C(OH)CO2CH2CH2N(C2H5)2·HCl

详细说明

MP Biomedicals - 05203578

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B704

包装
10 g in glass bottle

Toronto Research Chemicals - B119600

Benactyzine is an antagonist of acetylcholine in the central and peripheral nervous system. Benactyzine is used as an antispasmodic.

参考文献

• Fournier, P., et al.: Therapie, 17, 1245 (1962)
• Kosmachev, A., et al.: J. Neurochem., 71, 21 (1962)
• Mayorga, J., et al.: Brain Res., 829, 180 (1962)