FERb 033 - ≥98%(HPLC) , CAS No.1111084-78-6

CAS: 1111084-78-6 Cat. No.: F288353 Molecular Weight: 281.67 PubChem CID: 135931707

GRADE & PURITY ≥98%(HPLC)

Synonyms

9FUT9FH3EX | FERb 033 | 1528754-10-0 | (1,1'-Biphenyl)-4-carboxaldehyde, 2-chloro-3'-fluoro-3,4'-dihydroxy-, oxime, (c(E))- | 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol | HMS3413N20 | DTXSID401045277 | HY-103446 | 2-Chloro-3'-f

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

9FUT9FH3EX | FERb 033 | 1528754-10-0 | (1, 1'-Biphenyl)-4-carboxaldehyde, 2-chloro-3'-fluoro-3, 4'-dihydroxy-, oxime, (c(E))- | 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol | HMS3413N20 | DTXSID401045277 | HY-103446 | 2-Chloro-3'-f

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective ERβreceptor agonist (Ki= 7.1 nM, EC50= 4.8 nM). Displays 62-fold selectivity over ERα.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=C(C(=C(C=C2)C=NO)O)Cl)F)O
• IUPAC Name: 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol
• InChIKey: LRRMQNGSYOUANY-OMCISZLKSA-N
• INCHI: 1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-6,17-19H/b16-6+
• Isomeric SMILES: C1=CC(=C(C=C1C2=C(C(=C(C=C2)/C=N/O)O)Cl)F)O
• PubChem CID: 135931707
• Molecular Weight: 281.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: O-fluorophenols O-chlorophenols Fluorobenzenes Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Aldoximes Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - 2-halophenol - 2-chlorophenol - 2-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Aldoxime - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• External Descriptors: Not available

Data sources

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 (1 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (2 Activities)

Discover Target: ESR2

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 28.17, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 28.17, Max Conc. mM: 100
• Molecular Weight: 281.660 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 281.025 Da
• Monoisotopic Mass: 281.025 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 331.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1