2-Methyl Hippuric Acid - ≥98%(HPLC) , CAS No.42013-20-7

CAS: 42013-20-7 Cat. No.: M134966 Summenformel: C₁₀H₁₁NO₃ Molekulargewicht: 193.2 EG-Nummer: 255-622-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-METHYLHIPPURICACID | EN300-09391 | InChI=1/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13 | Q22132784 | SCHEMBL1285567 | 2,2-difluoroethyl trifluoromethanesulphonate | SMR000368956 | YOEBAVRJHRCKRE-UHFFFAOYSA-N | 2(1H)-Qui

Storage

Room temperature

Shipped In

Normal

Übersicht

2-Methylhippuric acid is also known as o-methylhippuric acid and its determination in urine by gas chromatography was reported. It is the urinary metabolic biomarker for the diagnosis of human Hepatitis B virus

Specifications

Synonyme

2-METHYLHIPPURICACID | EN300-09391 | InChI=1/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13 | Q22132784 | SCHEMBL1285567 | 2,2-difluoroethyl trifluoromethanesulphonate | SMR000368956 | YOEBAVRJHRCKRE-UHFFFAOYSA-N | 2(1H)-Qui

Spezifikationen & Reinheit

≥98%(HPLC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

488186667

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186667

Kanonisches Lächeln

CC1=CC=CC=C1C(=O)NCC(=O)O

IUPAC Name

2-[(2-methylbenzoyl)amino]acetic acid

InChIKey

YOEBAVRJHRCKRE-UHFFFAOYSA-N

INCHI

1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

Isomere SMILES

CC1=CC=CC=C1C(=O)NCC(=O)O

WGK Deutschland

3

Molekulargewicht

193.2

Reaxy-Rn

2103944

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2103944&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
            • Ebene7 Hippuric acids

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

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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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility in Methanol almost transparency
• Schmelzpunkt (°C): 161-165°C
• Molekulargewicht: 193.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.074 Da
• Monoisotopic Mass: 193.074 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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