[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl](propan-2-yl)amine

• ChemBase ID: 171866
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(CN(CCOc1c(cccc1)OC)C(C)C)O
• Canonical SMILES: COc1ccccc1OCCN(C(C)C)CC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C27H32N2O4/c1-19(2)29(15-16-32-25-13-7-6-12-24(25)31-3)17-20(30)18-33-26-14-8-11-23-27(26)21-9-4-5-10-22(21)28-23/h4-14,19-20,28,30H,15-18H2,1-3H3
• InChIKey: LQUBFKUWSKDUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl](propan-2-yl)amine
• IUPAC Traditional name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](isopropyl)[2-(2-methoxyphenoxy)ethyl]amine
• Synonyms: 1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl](1-methylethyl)amino]-2-propanol; N-Isopropyl Carvedilol

Database IDs

• CAS Number: 1246819-01-1
• PubChem SID: 164227776
• PubChem CID: 59432710

CALCULATED PROPERTIES

• Acid pKa: 14.022137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4758811
• LogD (pH = 7.4): 3.1408126
• Log P: 4.5812855
• Molar Refractivity: 130.0998 cm^3
• Polarizability: 53.444386 Å^3
• Polar Surface Area: 66.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 116-118°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I824390

Carvedilol (C184625) derivative.