Etofenamate is a non-steroidal anti-inflammatory drug used for the treatment joint and muscular pain.
An anti-inflammatory, anti-arrhythmic amino acid.

仕様

同義語

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Etofenamate is an anti-inflammatory, anti-arrhythmic amino acid

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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アクションタイプ

INHIBITOR

名前と識別子

カノニカル・スマイル

C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F

IUPAC Name

2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate

InChIKey

XILVEPYQJIOVNB-UHFFFAOYSA-N

INCHI

1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2

異性体SMILES

C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F

分子量

369.34

Reaxy-Rn

2953263

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2953263&ln=

ドキュメント

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詳細データ

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 分類 Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
分類	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Trifluoromethylbenzenes Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Vinylogous amides Amino acids and derivatives Carboxylic acid esters Secondary amines Dialkyl ethers Monocarboxylic acids and derivatives Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides Hydrocarbon derivatives Primary alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminobenzoic acid or derivatives - Benzoate ester - Trifluoromethylbenzene - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary amine - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alkyl fluoride - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Alkyl halide - Organic oxide - Aromatic homomonocyclic compound
説明	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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

3 D構造

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レビュー

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溶解度	DMSO
感度	light sensitive
分子量	369.300 g/mol
XLogP3	4.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	369.119 Da
Monoisotopic Mass	369.119 Da
Topological Polar Surface Area	67.800 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	433.000
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

Etofenamate - 10mM in DMSO , CAS No.30544-47-9

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概要

仕様