Bromfenac sodium hydrate - 10mM in DMSO , CAS No.120638-55-3

CAS: 120638-55-3 Cat. No.: B420904 Fórmula: C₁₅H₁₁BrNNaO₃·1.5H₂O Peso molecular: 383.17 Número CE: 695-342-6

GRADE & PURITY 10mM in DMSO

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

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

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Nomes e identificadores

Pubchem Sid

528752845

Sorrisos canónicos

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+]

IUPAC Name

disodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate;trihydrate

InChIKey

PPOSVVJOVKVBPW-UHFFFAOYSA-L

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

SMILES isoméricas

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+]

CAS alternativo

91714-94-2

Peso molecular

383.17

Reaxy-Rn

43470209

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43470209&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

PTGS2 Tclin Cyclooxygenase (1258 Activities)

Discover Target: PTGS2

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

Alvos associados (não humanos)

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 766.300 g/mol
• 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

XLogP3