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Small Molecules & Compound Libraries
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Vitamin D Related/Nuclear Receptor
Estrogen Receptor/ERR
2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol - 98%, high purity , CAS No.63676-22-2

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2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol - 98%, high purity , CAS No.63676-22-2

COA

Grade & Purity:

≥98%

Cas Number: 63676-22-2
Molecular Weight: 242.29
MDL number: MFCD16619490
PubChem CID: 445920
PubChem SID: 504758848

In stock

Item Number

H404554

Grouped product items
SKU	Size	Availability	Price
H404554-50mg	50mg	3	$81.90
H404554-250mg	250mg	2	$340.90
H404554-1g	1g	1	$1,226.90

View related series

Estrogen Receptor/ERR (213) Small molecule semiconductor block (414) thiophenes (401) Vitamin D Related/Nuclear Receptor (907)

Basic Description

Synonyms	6-HYDROXY-2-(4-HYDROXYPHENYL)-BENZO(B)THIOPHENE \| FT-0709145 \| DB08773 \| DTXSID70332204 \| H1628 \| AC-8398 \| MFCD16619490 \| 2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol \| EC 691-840-2 \| UNII-8ZK5PJ1CM3 \| HY-110201 \| 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol \| A
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	BTC is a selective estrogen receptor (ER) modulator (SERM) that acts as a selective estrogen mimic (SEM). BTC has been found to be both estrogenic and antiproliferative in ER-positive endocrine-resistant breast cancer cell lines that overexpress protein k
Storage Temp	Protected from light,Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiophenes
    - Subclass 1-benzothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiophenes
Subclass	1-benzothiophenes
Intermediate Tree Nodes	Not available
Direct Parent	1-benzothiophenes
Alternative Parents	2,3,5-trisubstituted thiophenes 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - 2,3,5-trisubstituted thiophene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor (2 Activities)

Discover Target: ESR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR2 Tclin Estrogen receptor beta (3 Activities)

Discover Target: ESR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504758848
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504758848
IUPAC Name	2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
INCHI	InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
InChIKey	MDGWZLQPNOETLH-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C2=CC3=C(S2)C=C(C=C3)O)O
Isomeric SMILES	C1=CC(=CC=C1C2=CC3=C(S2)C=C(C=C3)O)O
Molecular Weight	242.29
Reaxy-Rn	5941414
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5941414&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
H2324045	Certificate of Analysis	Aug 07, 2023	H404554
H2324046	Certificate of Analysis	Aug 07, 2023	H404554
H2324043	Certificate of Analysis	Aug 07, 2023	H404554
H2324044	Certificate of Analysis	Aug 07, 2023	H404554
H2324047	Certificate of Analysis	Aug 07, 2023	H404554
H2324048	Certificate of Analysis	Aug 07, 2023	H404554

Chemical and Physical Properties

Solubility	DMSO: 20 mg/mL, clear
Sensitivity	light sensitive
Melt Point(°C)	295 °C(dec.)
Molecular Weight	242.290 g/mol
XLogP3	3.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	242.04 Da
Monoisotopic Mass	242.04 Da
Topological Polar Surface Area	68.700 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	263.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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