4-(dimethylamino)-3-methyl-1-(2H5)phenyl-2-phenyl(1,1-2H2)butan-2-yl propanoate hydrochloride

• ChemBase编号: 177019
• 分子式: C22H30ClNO2
• 平均质量: 375.9321
• 单一同位素质量: 375.19650689
• SMILES: Cl.C(OC(=O)CC)(c1ccccc1)(C(CN(C)C)C)Cc1ccccc1
• Canonical SMILES: CCC(=O)OC(c1ccccc1)(C(CN(C)C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H
• InChIKey: QMQBBUPJKANITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-3-methyl-1-(^2H₅)phenyl-2-phenyl(1,1-^2H₂)butan-2-yl propanoate hydrochloride
• IUPAC传统名: 4-(dimethylamino)-3-methyl-1-(^2H₅)phenyl-2-phenyl(1,1-^2H₂)butan-2-yl propanoate hydrochloride
• 别名: α-[2-(Dimethylamino)-1-methylethyl]-α-phenylbenzeneethanol-d7 Propanoate Hydrochloride; α-d-Propoxyphene-d7 Hydrochloride; α-Propoxyphene-d7 Hydrochloride; Algaphan-d7; Antalvic-d7; Darvon-d7; Deprancol-d7; Develin-d7; Propoxyphene-d7 Hydrochloride Salt (Mixture of Diastereoisomers)

登记号

• CAS号: 125440-89-3
• PubChem SID: 164232929
• PubChem CID: 71751827

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5163397
• LogD (pH = 7.4): 2.7993603
• Log P: 4.9021554
• 摩尔折射率: 102.8806 cm^3
• 极化性: 40.690617 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

理化性质

• 溶解度: Acetone; Chloroform; Ethanol; Methanol; Water
• 外观: Light Beige Solid
• 熔点: 70-800C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - P831502

Labelled Dextropropoxyphene. It is a controlled substance (opiate). Analgesic (narcotic). The α-dl-and d-diastereoisomers possess marked analgesic activity in contrast to the β-diastereoisomers which are substantially inactive.

参考文献

• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• McEwan, B., et al.: Anal. Profiles Drug Subs., 1, 301 (1972)