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

CAS: 1205-08-9 Cat. No.: M166496 Molecular Weight: 193.20 EC Number: 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

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

Specifications & Purity

≥97%

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: COC(=O)CNC(=O)C1=CC=CC=C1
• Molecular Weight: 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
    • Class 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
• Class: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 80.0 to 84.0 °C
• Molecular Weight: 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