METHYL HIPPURATE - ≥97% , CAS No.1205-08-9

CAS: 1205-08-9 Cat. No.: M166496 Formule: C₁₀H₁₁NO₃ Poids moléculaire: 193.20 Numéro CE: 622-893-1

GRADE & PURITY ≥97%

Synonyms

Hippuric acid, methyl ester | MFCD00025882 | N-Benzoylglycine methyl ester | N-benzoyl-Glycine methyl ester | STK708263 | CHEBI:70869 | Methyl benzoylaminoacetate | Methyl hippurate | methyl 2-(phenylformamido)acetate | Methyl benzoylglycinate | IDI1_0081

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

Hippuric acid, methyl ester | MFCD00025882 | N-Benzoylglycine methyl ester | N-benzoyl-Glycine methyl ester | STK708263 | CHEBI:70869 | Methyl benzoylaminoacetate | Methyl hippurate | methyl 2-(phenylformamido)acetate | Methyl benzoylglycinate | IDI1_0081

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 528766200
• Sourires canoniques: COC(=O)CNC(=O)C1=CC=CC=C1
• IUPAC Name: methyl 2-benzamidoacetate
• InChIKey: XTKVNQKOTKPCKM-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)
• Isomères SMILES: COC(=O)CNC(=O)C1=CC=CC=C1
• Poids moléculaire: 193.20
• Reaxy-Rn: 1912254
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912254&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Benzene and substituted derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Carboximidic acid - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: glycine derivative - methyl ester

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Air sensitive
• Point de fusion (°C): 80.0 to 84.0 °C
• Poids moléculaire: 193.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 193.074 Da
• Monoisotopic Mass: 193.074 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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