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Bromfenac sodium hydrate - 10mM in DMSO, high purity , CAS No.120638-55-3
Basic Description
Synonyms
Bromfenac Sodium Sesquihydrate | 120638-55-3 | Xibrom | Bromfenac sodium [USAN] | Bromfenac sodium hydrate | Bromfenac ophthalmic | Bromfenac monosodium salt sesquihydrate | DTXSID8044206 | CHEBI:59176 | sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate | 8ECV571
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Bromofenac exhibits antipyretic and inhibitory properties of prostaglandin synthase. It has a therapeutic effect on relieving eye pain and inflammation in patients with postoperative cataract. Bromofenac is an effective drug against allergic conjunctiviti
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzophenones
Intermediate Tree Nodes
Not available
Direct Parent
Benzophenones
Alternative Parents
Aryl-phenylketones Diphenylmethanes Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Amino acids Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organobromides Organopnictogen compounds Primary amines
Molecular Framework
Not available
Substituents
Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Aniline or substituted anilines - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid salt - Ketone - Organic metal halide - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
External Descriptors
hydrate - organobromine compound - organic sodium salt - benzophenones - substituted aniline
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
disodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate;trihydrate
INCHI
InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2
InChIKey
PPOSVVJOVKVBPW-UHFFFAOYSA-L
Smiles
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].O.O.O.[Na+].[Na+]
Isomeric SMILES
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].O.O.O.[Na+].[Na+]
Alternate CAS
91714-94-2
Molecular Weight
383.17
Reaxy-Rn
43470209
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43470209&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
766.300 g/mol
XLogP3
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
6
Exact Mass
765.994 Da
Monoisotopic Mass
763.996 Da
Topological Polar Surface Area
169.000 Ų
Heavy Atom Count
45
Formal Charge
0
Complexity
361.000
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
7
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