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118457-15-1 molecular structure
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(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-{[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino}ethan-1-ol

ChemBase ID: 175042
Molecular Formular: C22H25F2NO4
Molecular Mass: 405.4350064
Monoisotopic Mass: 405.17516473
SMILES and InChIs

SMILES:
c1cc(cc2c1O[C@@H](CC2)[C@@H](CNC[C@H]([C@H]1CCc2c(O1)ccc(c2)F)O)O)F
Canonical SMILES:
O[C@@H]([C@@H]1CCc2c(O1)ccc(c2)F)CNC[C@H]([C@H]1CCc2c(O1)ccc(c2)F)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

Cite this record

CBID:175042 http://www.chembase.cn/molecule-175042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-{[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino}ethan-1-ol
IUPAC Traditional name
d-nebivolol
Synonyms
(αR,α’R,2R,2’S)-α,α’-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]
[2R-[2R*[R*[R*(S*)]]]]-α,α'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol
(S,R,R,R)-Nebivolol
Dexnebivolol
R 67138
d-Nebivolol
(+)-Nebivolol
CAS Number
118457-15-1
PubChem SID
164230952
PubChem CID
189562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N387896 external link Add to cart
PubChem 189562 external link
Data Source Data ID Price
TRC
N387896 external link Add to cart Please log in.
Data Source Data ID
PubChem 189562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.520145  H Acceptors
H Donor LogD (pH = 5.5) 0.19658114 
LogD (pH = 7.4) 1.7054241  Log P 3.208403 
Molar Refractivity 103.3172 cm3 Polarizability 40.23752 Å3
Polar Surface Area 70.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
130-133°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N387896 external link
A β1-Adrenergic blocker. Used as an antihypertensive.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Van de Water, A., et al.: J. Cardiovasc. Pharmacol., 11, 552 (1988)
  • • De Cree, J., et al.: Angiology, 41, 95 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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