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2H-1-Benzopyran-2-Methanol, Α,Α′-[Iminobis(Methylene)]Bis[6-Fluoro-3,4-Dihydro-, Hydrochloride (1:1), (Αr,Α′R,2R,2′S)-Rel-
CAS: 152520-56-4 | C22H26ClF2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152520-56-4
Molecular Formula:
C22H26ClF2NO4
Molecular Mass:
441.90 g/mol
Names and Synonyms:
2H-1-Benzopyran-2-Methanol, Α,Α′-[Iminobis(Methylene)]Bis[6-Fluoro-3,4-Dihydro-, Hydrochloride (1:1), (Αr,Α′R,2R,2′S)-Rel-
2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride (1:1), (αR,α′R,2R,2′S)-rel-
2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, [2R*[R*[R*(S*)]]]-(±)-
2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, (αR,α′R,2R,2′S)-rel-
R 067555
2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, [2R*[R*[R*(S*)]]]-
Nebilet
Nebivolol hydrochloride
Nodon
Nebicard
Identifiers:
SMILES:
Cl.O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
InChI:
InChI=1/C22H25F2NO4.ClH/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;1H/t17-,18-,21-,22+;/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.90 g/mol | CAS Common Chemistry |
| 441.9020000000002 g/mol | RDKit | |
| 441.15184243199997 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC=C2OC(CCC2=C1)C(O)CNCC(O)C3OC4=CC=C(F)C=C4CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H25F2NO4.ClH/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;1H/t17-,18-,21-,22+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=JWEXHQAEWHKGCW-NJEBDULONA-N | CAS Common Chemistry |
| Name | 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride (1:1), (αR,α′R,2R,2′S)-rel- | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.95 Ų | RDKit |
| LogP | 2.785400000000001 | RDKit |
| Molar Refractivity | 110.40530000000003 | RDKit |
