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Nebivolol Impurity 111

CAT: 1299-RM-N022311-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N022311-01Size:10 mg
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CAS Number
118457-15-1
Synonyms
(R) -1- ((R) -6-fluorochroman-2-yl) -2- (((R) -2- ((S) -6-fluorochroman-2-yl) -2-hydroxyethyl) amino) ethan-1-ol
Molecular Formula
C22H25F2NO4
Molecular Weight
405.44
Target Alternative Name
Nebivolol
Product Name Synonym
(R) -1- ((R) -6-fluorochroman-2-yl) -2- (((R) -2- ((S) -6-fluorochroman-2-yl) -2-hydroxyethyl) amino) ethan-1-ol

Chemical Information

Dexnebivolol

(S,R,R,R)-nebivolol is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is a conjugate base of a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol.

CAS Number118457-15-1
PubChem CID189562
IUPAC Name(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol
Molecular FormulaC22H25F2NO4
Molecular Weight405.4
XLogP3
Topological Polar Surface Area71
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity483
SMILES
C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O
InChI
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m1/s1
InChIKey
KOHIRBRYDXPAMZ-YHBROIRLSA-N
Chemical Structure
2D Structure
2D structure of Dexnebivolol
CAS: 118457-15-1
CID: 189562
Formula: C22H25F2NO4
MW: 405.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.4
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass405.17516460
Monoisotopic Mass405.17516460
Topological Polar Surface Area71 Ų
Heavy Atom Count29
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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