ETHYLHIPPURAT - ≥98% , CAS No.1499-53-2

CAS: 1499-53-2 Cat. No.: E167429 Summenformel: C₁₁H₁₃NO₃ Molekulargewicht: 207.23 EG-Nummer: 695-418-9

GRADE & PURITY ≥98%

Synonyms

CBDivE_004878 | ethyl 2-benzamidoacetate | Ethyl Hippurate | Ethylhippurate | NSC17495 | NSC-17495 | ethyl 2-(benzoylamino)acetate | HMS558M15 | EN300-20236 | N-Benzoylglycine ethyl ester | BSPBio_001833 | Ethyl (benzoylamino)acetate # | AKOS000496044 | M

Storage

Raumtemperatur

Shipped In

Wet ice

Specifications

Synonyme

CBDivE_004878 | ethyl 2-benzamidoacetate | Ethyl Hippurate | Ethylhippurate | NSC17495 | NSC-17495 | ethyl 2-(benzoylamino)acetate | HMS558M15 | EN300-20236 | N-Benzoylglycine ethyl ester | BSPBio_001833 | Ethyl (benzoylamino)acetate # | AKOS000496044 | M

Spezifikationen & Reinheit

≥98%

Storage

Raumtemperatur

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)CNC(=O)C1=CC=CC=C1

IUPAC Name

ethyl 2-benzamidoacetate

InChIKey

PTXRQIPIELXJFH-UHFFFAOYSA-N

INCHI

1S/C11H13NO3/c1-2-15-10(13)8-12-11(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)

Isomere SMILES

CCOC(=O)CNC(=O)C1=CC=CC=C1

Molekulargewicht

207.23

Reaxy-Rn

2052202

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052202&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzamides
          • Ebene6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzoyl - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

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Discover Target: ALDH1A1

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: air sensitive；heat sensitive
• Molekulargewicht: 207.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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