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Benzbromarone

CAT: 0957-S4221-02Size: 1 gDry Ice: YesHazardous: No
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CAT#:0957-S4221-02Size:1 g
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Description
Benzbromarone (Desuric) is a CYP2C9 inhibitor, it binds to CYP2C9 with Ki value of 19.3 nM.
CAS Number
3562-84-3
Synonyms
Desuric
Target
P450 (e.g. CYP17)
Activity
Metabolism
Molecular Formula
C17H12Br2O3
Storage Conditions
2 years -80 in solvent

Chemical Information

Benzbromarone

Benzbromarone is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has a role as a uricosuric drug. It is a member of 1-benzofurans and an aromatic ketone. It is functionally related to a 2,6-dibromophenol.

CAS Number3562-84-3
PubChem CID2333
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
Molecular FormulaC17H12Br2O3
Molecular Weight424.1
XLogP5.7
Topological Polar Surface Area50.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity405
SMILES
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKey
WHQCHUCQKNIQEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzbromarone
CAS: 3562-84-3
CID: 2333
Formula: C17H12Br2O3
MW: 424.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.1
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass423.91327
Monoisotopic Mass421.91532
Topological Polar Surface Area50.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity405
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3841476-01Benzbromarone
TMIH-0110-01Benzbromarone-d5
TRC-B185210-100MGR-Benzbromarone

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