Ethopabate - ≥99% , CAS No.59-06-3

CAS: 59-06-3 Cat. No.: E136671 Summenformel: C₁₂H₁₅NO₄ Molekulargewicht: 237.25 Beilstein Registry Number: 2808914 EG-Nummer: 200-414-3

QUALITÄT & REINHEIT ≥99%

Synonyms

ETHOPABATE [USP MONOGRAPH] | NCGC00160624-01 | Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester | DTXCID4026264 | Amprol Plus (veterinary) | ETHOPABATE [MI] | NCGC00160624-04 | SY226309 | Methyl 4-(acetylamino)-2-ethoxybenzoate | CHEBI:183844 | Ethop

Storage

Room temperature,Argon charged

Shipped In

Normal

Spezifikationen

Synonyme

ETHOPABATE [USP MONOGRAPH] | NCGC00160624-01 | Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester | DTXCID4026264 | Amprol Plus (veterinary) | ETHOPABATE [MI] | NCGC00160624-04 | SY226309 | Methyl 4-(acetylamino)-2-ethoxybenzoate | CHEBI:183844 | Ethop

Spezifikationen & Reinheit

≥99%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

508810527

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508810527

Kanonisches Lächeln

CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC

IUPAC Name

methyl 4-acetamido-2-ethoxybenzoate

InChIKey

GOVWOKSKFSBNGD-UHFFFAOYSA-N

INCHI

1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)

Isomere SMILES

CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC

WGK Deutschland

3

Molekulargewicht

237.25

Beilstein

2808914

Reaxy-Rn

2808914

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2808914&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acid esters Acetanilides N-acetylarylamines Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Methyl esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Acetanilide - Benzoate ester - N-acetylarylamine - Anilide - Phenoxy compound - Benzoyl - Phenol ether - N-arylamide - Alkyl aryl ether - Acetamide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Zugehörige Ziele (menschlich)

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Zugehörige Ziele (nicht menschlich)

NA Neuraminidase (1107 Activities)

Discover Target: NA

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive
• Schmelzpunkt (°C): 148.5 °C
• Molekulargewicht: 237.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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