Carebastine
[CAS 90729-42-3]

Identification

• Name: Carebastine
• Synonyms: 2-[4-[4-[4-[Di(Phenyl)Methoxy]-1-Piperidyl]Butanoyl]Phenyl]-2-Methyl-Propanoic Acid; 2-[4-[4-[4-[Di(Phenyl)Methoxy]-1-Piperidinyl]-1-Oxobutyl]Phenyl]-2-Methylpropanoic Acid; 2-[4-[4-[4-[Di(Phenyl)Methoxy]-1-Piperidyl]Butanoyl]Phenyl]-2-Methyl-Propionic Acid
• Molecular Formula: C₃₂H₃₇NO₄
• Molecular Weight: 499.65
• CAS Registry Number: 90729-42-3
• SMILES: C1=CC=CC=C1C(C2=CC=CC=C2)OC4CCN(CCCC(C3=CC=C(C=C3)C(C(O)=O)(C)C)=O)CC4
• InChI: 1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
• InChIKey: XGHOVGYJHWQGCC-UHFFFAOYSA-N

Properties

• Density: 1.182g/cm³ (Cal.)
• Boiling point: 657.926°C at 760 mmHg (Cal.)
• Flash point: 351.701°C (Cal.)

References

• (1): Jonathan Burns, Donald F. Weaver. A Mathematical Model for Prediction of Drug Molecule Diffusion across the Blood-Brain Barrier, Can. J. Neurol. Sci. 2004, 31, 520-527.This URL links to the dataset on QSAR world Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper. In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB