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

CAS: 42013-20-7 Cat. No.: M134966 Molecular Weight: 193.2 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186667
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186667
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

PAM Tchem Peptidyl-glycine alpha-amidating monooxygenase (90 Activities)

Discover Target: PAM

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

HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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Liver (3974 Activities)

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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

Plasma (328 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Melt Point(°C): 161-165°C
• Molecular Weight: 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

References

1. Haipeng Ye, Ji Shao, Yanpeng Shi, Siwei Tan, Kewen Su, Ling Zhang, Xiaoyue Shan.  (2021)  Magnetic molecularly imprinted polymers for extraction of S-phenylmercapturic acid from urine samples followed by high-performance liquid chromatography.  JOURNAL OF MOLECULAR RECOGNITION,  34  (11): (e2930).  [PMID:34432338] [10.1002/jmr.2930]