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

• ChemBase ID: 177019
• Molecular Formular: C22H30ClNO2
• Molecular Mass: 375.9321
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-methyl-1-(^2H₅)phenyl-2-phenyl(1,1-^2H₂)butan-2-yl propanoate hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)-3-methyl-1-(^2H₅)phenyl-2-phenyl(1,1-^2H₂)butan-2-yl propanoate hydrochloride
• Synonyms: 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)

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5163397
• LogD (pH = 7.4): 2.7993603
• Log P: 4.9021554
• Molar Refractivity: 102.8806 cm^3
• Polarizability: 40.690617 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Methanol; Water
• Apperance: Light Beige Solid
• Melting Point: 70-800C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

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.

REFERENCES

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