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905454-57-1 molecular structure
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(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethane-1,2-diol

ChemBase ID: 167596
Molecular Formular: C11H13FO3
Molecular Mass: 212.2175232
Monoisotopic Mass: 212.0848725
SMILES and InChIs

SMILES:
c1c(cc2c(c1)O[C@@H](CC2)[C@H](CO)O)F
Canonical SMILES:
OC[C@@H]([C@@H]1CCc2c(O1)ccc(c2)F)O
InChI:
InChI=1S/C11H13FO3/c12-8-2-4-10-7(5-8)1-3-11(15-10)9(14)6-13/h2,4-5,9,11,13-14H,1,3,6H2/t9-,11-/m0/s1
InChIKey:
GCGMAEKAEXMJNG-ONGXEEELSA-N

Cite this record

CBID:167596 http://www.chembase.cn/molecule-167596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethane-1,2-diol
IUPAC Traditional name
(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethane-1,2-diol
Synonyms
(1S)-1-[(2S)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2-ethanediol
(1'S,2S)-2-(1',2'-Dihydroxyethyl)-6-fluorochromane
CAS Number
905454-57-1
PubChem SID
162261729
PubChem CID
58400536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449036 external link Add to cart
PubChem 58400536 external link
Data Source Data ID Price
TRC
D449036 external link Add to cart Please log in.
Data Source Data ID
PubChem 58400536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.388592  H Acceptors
H Donor LogD (pH = 5.5) 1.1820638 
LogD (pH = 7.4) 1.1820633  Log P 1.1820638 
Molar Refractivity 52.5732 cm3 Polarizability 20.38011 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide expand Show data source
Methanol expand Show data source
Apperance
White Solid 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 - D449036 external link
(-)-Nebivolol intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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