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

• ChemBase ID: 163843
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(CNCCOc1c(cccc1)OCCN)O
• Canonical SMILES: NCCOc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C25H29N3O4/c26-12-14-30-22-9-3-4-10-23(22)31-15-13-27-16-18(29)17-32-24-11-5-8-21-25(24)19-6-1-2-7-20(19)28-21/h1-11,18,27-29H,12-17,26H2
• InChIKey: MQASJEXGQFESBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(2-aminoethoxy)phenoxy]ethyl}[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• IUPAC Traditional name: {2-[2-(2-aminoethoxy)phenoxy]ethyl}[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• Synonyms: N-(9H-carbazol-4-yloxy)propan-2-ol)-1,2-Bis(2-aminoethoxy)benzene; Carvedilol Monoalkylpyrocatechol Impurity

Database IDs

• PubChem SID: 162257978
• PubChem CID: 71314576

CALCULATED PROPERTIES

• Acid pKa: 14.030438
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.2744431
• LogD (pH = 7.4): -0.5829692
• Log P: 2.6278706
• Molar Refractivity: 123.5875 cm^3
• Polarizability: 51.271893 Å^3
• Polar Surface Area: 101.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C184670

A Carvedilol (C184625) impurity.