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524684-52-4 molecular structure
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7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol

ChemBase ID: 4488
Molecular Formular: C15H10FNO3
Molecular Mass: 271.2432032
Monoisotopic Mass: 271.06447141
SMILES and InChIs

SMILES:
c1c(c2c(cc1O)nc(o2)c1ccc(c(c1)F)O)C=C
Canonical SMILES:
C=Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O
InChI:
InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
InChIKey:
MQIMZDXIAHJKQP-UHFFFAOYSA-N

Cite this record

CBID:4488 http://www.chembase.cn/molecule-4488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
IUPAC Traditional name
prinaberel
Synonyms
2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
7-Ethenyl-2-(3-fluoro-4-hydroxyphenyl)-5-benzoxazolol
2-(3-Fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol
2-(3-Fluoro-4-hydroxyphenyl)-7-vinylbenzoxazol-5-ol
Prinaberel
ERB 041
CAS Number
524684-52-4
PubChem SID
160967920
99443303
PubChem CID
5388909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

ALOGPS 2.1 JChem
Log P 3.28  LOG S -3.42 
Solubility (Water) 1.03e-01 g/l 
Log P 3.616909  Molar Refractivity 81.6892 cm3
Polarizability 28.470993 Å3 Polar Surface Area 66.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.5252767  H Acceptors
H Donor LogD (pH = 5.5) 3.6128473 
LogD (pH = 7.4) 3.3622425 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
97% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB06832 external link
Drug information: experimental
Toronto Research Chemicals - E594500 external link
ERB 041 is a potent ERβ agonist; displays >200-fold selectivity for ERβ over ERα (IC50 values are 5 and 1216 nM for human ERβ and ERα; 3.1 and 620 nM for rat ERβ and ERα; and 3.7 and 750 nM for mouse ERβ and ERα respectively).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Harris, et al.: Endocrinology, 144. 4241 (2003)
  • • Malamas, et al.: J. Med. Chem., 47, 5021 (2003)
  • • Cvoro, et al.: J. Immunol., 180, 630 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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