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524714-06-5 molecular structure
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(2S,3E)-4-bromo-1-(4-fluorophenoxy)but-3-en-2-ol

ChemBase ID: 162895
Molecular Formular: C10H10BrFO2
Molecular Mass: 261.0876032
Monoisotopic Mass: 259.98481978
SMILES and InChIs

SMILES:
c1c(ccc(c1)OC[C@H](/C=C/Br)O)F
Canonical SMILES:
Br/C=C/[C@@H](COc1ccc(cc1)F)O
InChI:
InChI=1S/C10H10BrFO2/c11-6-5-9(13)7-14-10-3-1-8(12)2-4-10/h1-6,9,13H,7H2/b6-5+/t9-/m0/s1
InChIKey:
BCBQENYDWQAHMZ-CYNONHLPSA-N

Cite this record

CBID:162895 http://www.chembase.cn/molecule-162895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3E)-4-bromo-1-(4-fluorophenoxy)but-3-en-2-ol
IUPAC Traditional name
(2S,3E)-4-bromo-1-(4-fluorophenoxy)but-3-en-2-ol
Synonyms
(2S,3E)-4-Bromo-1-(4-fluorophenoxy)-3-buten-2-ol
CAS Number
524714-06-5
PubChem SID
162257030
PubChem CID
71314246

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B684370 external link Add to cart
PubChem 71314246 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71314246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.039859  H Acceptors
H Donor LogD (pH = 5.5) 2.541097 
LogD (pH = 7.4) 2.5410967  Log P 2.541097 
Molar Refractivity 55.4824 cm3 Polarizability 21.282593 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B684370 external link
Intermediate in the preparation of Lipoxin analogs.

REFERENCES

REFERENCES

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  • • Phillips, E., et al.: Bioorg. Med. Chem. Lett., 13, 3223 (2003)
  • • Guilford, W., et al.: J. Med. Chem., 47, 2157 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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