{2-hydroxy-3-[(9-methyl-9H-carbazol-4-yl)oxy]propyl}[2-(2-methoxyphenoxy)ethyl]amine hydrochloride

• ChemBase ID: 173475
• Molecular Formular: C25H29ClN2O4
• Molecular Mass: 456.96176
• Monoisotopic Mass: 456.1815851
• SMILES: c1ccc2c(c1)c1c(n2C)cccc1OCC(CNCCOc1c(cccc1)OC)O.Cl
• Canonical SMILES: COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1n2C)O.Cl
• InChI: InChI=1S/C25H28N2O4.ClH/c1-27-20-9-4-3-8-19(20)25-21(27)10-7-13-24(25)31-17-18(28)16-26-14-15-30-23-12-6-5-11-22(23)29-2;/h3-13,18,26,28H,14-17H2,1-2H3;1H
• InChIKey: FERDKVPPAFYQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[(9-methyl-9H-carbazol-4-yl)oxy]propyl}[2-(2-methoxyphenoxy)ethyl]amine hydrochloride
• IUPAC Traditional name: {2-hydroxy-3-[(9-methylcarbazol-4-yl)oxy]propyl}[2-(2-methoxyphenoxy)ethyl]amine hydrochloride
• Synonyms: 1-[[2-(2-Methoxyphenoxy)ethyl]amino]-3-[(9-methyl-9H-carbazol-4-yl)oxy]-2-propanol Hydrochloride; N-Methyl CRV Hydrochloride; N-Methyl Carvedilol Hydrochloride

Database IDs

• PubChem SID: 164229385
• PubChem CID: 71750257

CALCULATED PROPERTIES

• Acid pKa: 14.087883
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7074979
• LogD (pH = 7.4): 2.29301
• Log P: 3.6485305
• Molar Refractivity: 120.5344 cm^3
• Polarizability: 49.66825 Å^3
• Polar Surface Area: 64.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 184-186°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M294580

A novel Carvedilol (C184625) derivative having anticancer activity used for treating cancer of the lung, prostrate. etc.