alpha,2-(Dimethylamino)-1-Methylethyl-alpha-Phenyl-Benzeneethanol Propanoate (Ester)
[CAS# 77-50-9]

Identification

• Name: alpha,2-(Dimethylamino)-1-Methylethyl-alpha-Phenyl-Benzeneethanol Propanoate (Ester)
• Synonyms: [3-Dimethylamino-2-Methyl-1-Phenyl-1-(Phenylmethyl)Propyl] Propanoate; Propanoic Acid [3-Dimethylamino-2-Methyl-1-Phenyl-1-(Phenylmethyl)Propyl] Ester; Propionic Acid [1-(Benzyl)-3-Dimethylamino-2-Methyl-1-Phenyl-Propyl] Ester
• Molecular Formula: C₂₂H₂₉NO₂
• Molecular Weight: 339.48
• CAS Registry Number: 77-50-9 (2338-37-6)
• SMILES: C2=C(C(OC(=O)CC)(C(CN(C)C)C)CC1=CC=CC=C1)C=CC=C2
• InChI: 1S/C22H29NO2/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
• InChIKey: XLMALTXPSGQGBX-UHFFFAOYSA-N

Properties

• Density: 1.038g/cm³ (Cal.)
• Boiling point: 443.997°C at 760 mmHg (Cal.)
• Flash point: 130.609°C (Cal.)

References

• (1): Oleg A. Raevsky, Klaus-J. Schaper, Per Artursson, James W. McFarland. A Novel Approach for Prediction of Intestinal Absorption of Drugs in Humans based on Hydrogen Bond Descriptors and Structural Similarity, Quant. Struct.-Act. Relat. 2002, 20(5-6), 402-413.