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

ChemBase ID: 155030
Molecular Formular: C15H10FNO3
Molecular Mass: 271.2432032
Monoisotopic Mass: 271.06447141
SMILES and InChIs

SMILES:
C=Cc1cc2c(cc1O)nc(o2)c1ccc(c(c1)F)O
Canonical SMILES:
C=Cc1cc2oc(nc2cc1O)c1ccc(c(c1)F)O
InChI:
InChI=1S/C15H10FNO3/c1-2-8-6-14-11(7-13(8)19)17-15(20-14)9-3-4-12(18)10(16)5-9/h2-7,18-19H,1H2
InChIKey:
IFNYXNZQHBMANU-UHFFFAOYSA-N

Cite this record

CBID:155030 http://www.chembase.cn/molecule-155030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
IUPAC Traditional name
6-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
Synonyms
2-(3-Fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol; WAY-202041; Prinaberel
ERB-041
CAS Number
524684-52-4
PubChem SID
162249168
PubChem CID
71312061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
PZ0183 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.499622  H Acceptors
H Donor LogD (pH = 5.5) 3.612607 
LogD (pH = 7.4) 3.3479235  Log P 3.616909 
Molar Refractivity 81.6892 cm3 Polarizability 28.469717 Å3
Polar Surface Area 66.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥25 mg/mL expand Show data source
Apperance
white to tan powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H10FNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - PZ0183 external link
Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
ERB-041 is a potent, selective estrogen ERβ receptor agonist (IC50 ERβ: 5.4 nM; > 200-fold selective over ERα). ERβ plays a minor role in mediating estrogen action in the uterus, the hypothalamus/pituitary, the skeleton, and other classic estrogen target tissues. However, a clear role for ERβ has been established in the ovary, cardiovascular system, and brain as well as in animal models of inflammation including arthritis, endometriosis, inflammatory bowel disease, and sepsis. There is increasing interest in finding ERβ agonists for potential use in a variety of clinical applications without triggering classic estrogenic side effects.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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