4-[3-(9H-carbazol-4-yloxy)-2-hydroxypropoxy]-9H-carbazole

• ChemBase ID: 162233
• Molecular Formular: C27H22N2O3
• Molecular Mass: 422.47518
• Monoisotopic Mass: 422.16304257
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(COc1cccc2c1c1c([nH]2)cccc1)O
• Canonical SMILES: OC(COc1cccc2c1c1ccccc1[nH]2)COc1cccc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C27H22N2O3/c30-17(15-31-24-13-5-11-22-26(24)18-7-1-3-9-20(18)28-22)16-32-25-14-6-12-23-27(25)19-8-2-4-10-21(19)29-23/h1-14,17,28-30H,15-16H2
• InChIKey: QYSFAJDXMJPYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(9H-carbazol-4-yloxy)-2-hydroxypropoxy]-9H-carbazole
• IUPAC Traditional name: 4-[3-(9H-carbazol-4-yloxy)-2-hydroxypropoxy]-9H-carbazole
• Synonyms: 1,3-Bis(9H-carbazol-4-yloxy)-2-propanol(Carvedilol Impurity)

Database IDs

• CAS Number: 1276477-91-8
• PubChem SID: 162256368
• PubChem CID: 71314054

CALCULATED PROPERTIES

• Acid pKa: 13.60042
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.064569
• LogD (pH = 7.4): 5.0645685
• Log P: 5.064569
• Molar Refractivity: 123.8643 cm^3
• Polarizability: 53.079815 Å^3
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 246-248°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B416500

A carvedilol Impurity.