{2-hydroxy-3-[4-({[2-(propan-2-yloxy)ethoxy]methoxy}methyl)phenoxy]propyl}(propan-2-yl)amine

• ChemBase ID: 166306
• Molecular Formular: C19H33NO5
• Molecular Mass: 355.46902
• Monoisotopic Mass: 355.23587316
• SMILES: c1cc(ccc1COCOCCOC(C)C)OCC(CNC(C)C)O
• Canonical SMILES: OC(COc1ccc(cc1)COCOCCOC(C)C)CNC(C)C
• InChI: InChI=1S/C19H33NO5/c1-15(2)20-11-18(21)13-25-19-7-5-17(6-8-19)12-23-14-22-9-10-24-16(3)4/h5-8,15-16,18,20-21H,9-14H2,1-4H3
• InChIKey: NGCBVUSSEGADND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[4-({[2-(propan-2-yloxy)ethoxy]methoxy}methyl)phenoxy]propyl}(propan-2-yl)amine
• IUPAC Traditional name: [2-hydroxy-3-(4-{[(2-isopropoxyethoxy)methoxy]methyl}phenoxy)propyl](isopropyl)amine
• Synonyms: 1-[4-[[(2-Isopropoxyethoxy)methoxy]methyl]phenoxy]-3-isopropylamino-2-propanol; rac Des(isopropoxyethyl)-2-isopropoxyethoxymethyl Bisoprolol

Database IDs

• CAS Number: 1215342-36-1
• PubChem SID: 162260439
• PubChem CID: 71315679

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.93370295
• LogD (pH = 7.4): 0.034290135
• Log P: 2.2595289
• Molar Refractivity: 98.0065 cm^3
• Polarizability: 39.165886 Å^3
• Polar Surface Area: 69.18 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true
• Acid pKa: 14.087972
• H Acceptors: 6

DETAILS

Toronto Research Chemicals - D290130

Bisoprolol (B510500) impurity.