bis([2-hydroxy-3-(2,3,4,9-tetrahydro-1H-carbazol-5-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine)

• ChemBase ID: 178326
• Molecular Formular: C48H60N4O8
• Molecular Mass: 821.012
• Monoisotopic Mass: 820.4411149
• SMILES: C1CCc2c(C1)c1c([nH]2)cccc1OCC(CNCCOc1c(cccc1)OC)O.c1cc(c2c(c1)[nH]c1c2CCCC1)OCC(CNCCOc1c(cccc1)OC)O
• Canonical SMILES: COc1ccccc1OCCNCC(COc1cccc2c1c1CCCCc1[nH]2)O.COc1ccccc1OCCNCC(COc1cccc2c1c1CCCCc1[nH]2)O
• InChI: InChI=1S/2C24H30N2O4/c2*1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2*4-6,9-12,17,25-27H,2-3,7-8,13-16H2,1H3
• InChIKey: NLPSTAJZEPSMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([2-hydroxy-3-(2,3,4,9-tetrahydro-1H-carbazol-5-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine)
• IUPAC Traditional name: bis([2-hydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine)
• Synonyms: 1-[[2-(2-Methoxyphenoxy)ethyl]amino]-3-[(2,3,4,9-tetrahydro-1H-carbazol-5-yl)oxy]-2-propanol; 6,7,8,9-Tetrahydro Carvedilol

Database IDs

• CAS Number: 1246820-73-4
• PubChem SID: 164234236
• PubChem CID: 71752440

CALCULATED PROPERTIES

• Acid pKa: 14.087713
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6812918
• LogD (pH = 7.4): 2.266804
• Log P: 3.6223245
• Molar Refractivity: 116.8237 cm^3
• Polarizability: 46.840397 Å^3
• Polar Surface Area: 75.74 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Beige Solid
• Melting Point: 116-119°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T293350

Carvedilol (C184625) derivative.