2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol

• ChemBase ID: 165582
• Molecular Formular: C22H26FNO4
• Molecular Mass: 387.4445432
• Monoisotopic Mass: 387.18458654
• SMILES: c1cc(cc2c1OC(CC2)C(CNCC(C1CCc2c(O1)cccc2)O)O)F
• Canonical SMILES: OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)cccc2)O
• InChI: InChI=1S/C22H26FNO4/c23-16-7-10-20-15(11-16)6-9-22(28-20)18(26)13-24-12-17(25)21-8-5-14-3-1-2-4-19(14)27-21/h1-4,7,10-11,17-18,21-22,24-26H,5-6,8-9,12-13H2
• InChIKey: JMAVJQLYDMPPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethanol
• Synonyms: α-[[[2-(3,4-Dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino]methyl]-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol; 1-(Chroman-2-yl)-2-[2-(6-fluorochroman-2-yl)]-2-hydroxyethylamino)ethanol; Defluoro Nebivolol(Mixture of Diastereomers)

Database IDs

• CAS Number: 129101-34-4
• PubChem SID: 162259715
• PubChem CID: 58409721

CALCULATED PROPERTIES

• Acid pKa: 13.520145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.053879198
• LogD (pH = 7.4): 1.5627221
• Log P: 3.0657012
• Molar Refractivity: 103.1008 cm^3
• Polarizability: 40.51931 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229045

Nebivolol (N387900) impurity as antihypertensive potentiator.