Bremazocine
[CAS# 71990-00-6]

Identification

• Name: Bremazocine
• Synonyms: 6-Ethyl-1,2,3,4,5,6-Hexahydro-3-((1-Hydroxycyclopropyl)Methyl)-11,11-Dimethyl-2,6-Methano-3-Benzazocin-8-Ol; Bremazocine [Inn]; Dl-Bremazocine
• Molecular Formula: C₂₀H₂₉NO₂
• Molecular Weight: 315.45
• CAS Registry Number: 71990-00-6
• SMILES: C1=C(O)C=CC4=C1C3(C(C(N(CC2(CC2)O)CC3)C4)(C)C)CC
• InChI: 1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
• InChIKey: ZDXGFIXMPOUDFF-UHFFFAOYSA-N

Properties

• Density: 1.155g/cm³ (Cal.)
• Boiling point: 451.183°C at 760 mmHg (Cal.)
• Flash point: 216.711°C (Cal.)

References

• (1): Anneli Nordqvist, Jonas Nilsson, Tuulikki Lindmark, Alf Eriksson, Per Garberg, Mats Kihlén . A General Model for Prediction of Caco-2 Cell Permeability, QSAR Comb. Sci. 2004, 23(5), 303-31046 compounds and their Observed logPapp values have been given in paper. "L-alanine" was retrieved as "Alanine", "AZT" as "Zidovudine", "L-Dopa" as "Levodopa" and "Methyl scopolamine" as "N-Methyl scopolamine" from ChemIDplus.
• (2): Mehran Yazdanian, Susan L. Glynn, James L. Wright and Amale Hawi. Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds, Pharm. Res. 1998, 15(9), 1490-1494