Pafenolol
[CAS# 75949-61-0]

Identification

• Name: Pafenolol
• Synonyms: 1-[2-[4-[2-Hydroxy-3-(Isopropylamino)Propoxy]Phenyl]Ethyl]-3-Isopropyl-Urea; 1-[2-[4-[2-Hydroxy-3-(Isopropylamino)Propoxy]Phenyl]Ethyl]-3-Isopropylurea; 1-[2-[4-[2-Hydroxy-3-(Propan-2-Ylamino)Propoxy]Phenyl]Ethyl]-3-Propan-2-Yl-Urea
• Molecular Formula: C₁₈H₃₁N₃O₃
• Molecular Weight: 337.46
• CAS Registry Number: 75949-61-0
• SMILES: C1=CC(=CC=C1OCC(CNC(C)C)O)CCNC(NC(C)C)=O
• InChI: 1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)
• InChIKey: PKWZWSXSCKVUJB-UHFFFAOYSA-N

Properties

• Density: 1.064g/cm³ (Cal.)
• Boiling point: 551.324°C at 760 mmHg (Cal.)
• Flash point: 287.231°C (Cal.)

References

• (1): Gilles Klopman, Liliana R. Stefan and Roustem D. Saiakhov. ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans, Eur. J. Pharm. Sci. 2002, 17 (4-5), 253-263A total of 50 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. "Flucloxacillin" was retrieved as "Floxacillin" from ChemIDplus. "Azimilide" had to be drawn as structure was not available for download from ChemIDplus (though it was depicted there).
• (2): Zhao YH, Abraham MH, Le J, Hersey A, Luscombe CN, Beck G, Sherborne B, and Cooper I. Rate-limited Steps of Human Oral Absorption and QSAR Studies, Pharm Res., 2002, 19(10), 1446-57