[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]({2-[2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})amine

• ChemBase ID: 163841
• Molecular Formular: C40H42N4O6
• Molecular Mass: 674.78468
• Monoisotopic Mass: 674.31043508
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(CNCCOc1c(cccc1)OCCNCC(O)COc1c2c(ccc1)[nH]c1c2cccc1)O
• Canonical SMILES: OC(COc1cccc2c1c1ccccc1[nH]2)CNCCOc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C40H42N4O6/c45-27(25-49-37-17-7-13-33-39(37)29-9-1-3-11-31(29)43-33)23-41-19-21-47-35-15-5-6-16-36(35)48-22-20-42-24-28(46)26-50-38-18-8-14-34-40(38)30-10-2-4-12-32(30)44-34/h1-18,27-28,41-46H,19-26H2
• InChIKey: ROANAWWLGXNTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]({2-[2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})amine
• IUPAC Traditional name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]({2-[2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})amine
• Synonyms: 3,3-{2,2-[1,2-Phenylenebis(oxy)]bis(ethane-2,1-diyl)}bis(azanediyl)bis(1-(9H-carbazol-4-yloxy)propan-2-ol); Carvedilol Bisalkylpyrocatechol Impurity

Database IDs

• PubChem SID: 162257976
• PubChem CID: 71314574

CALCULATED PROPERTIES

• Acid pKa: 13.729405
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.6891512
• LogD (pH = 7.4): 2.4825273
• Log P: 5.1918054
• Molar Refractivity: 192.291 cm^3
• Polarizability: 80.46907 Å^3
• Polar Surface Area: 133.02 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 97-104°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C184655

A new known impurity of Carvedilol (C184625), published in Carvedilol USP monograph.