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2-Methyl Hippuric Acid - ≥98.0%(HPLC), high purity , CAS No.42013-20-7

1 Citations

COA

Grade & Purity:

≥98%(HPLC)

Cas Number: 42013-20-7
Molecular Weight: 193.2
MDL number: MFCD00050991
PubChem CID: 91637
PubChem SID: 488186667

In stock

Item Number

M134966

Grouped product items
SKU	Size	Availability	Price
M134966-1g	1g	3	$20.90
M134966-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$78.90
M134966-25g	25g	2	$270.90

View related series

carboxylic acid (2098) Metabolite (5307) Non heterocyclic block (8163)

Basic Description

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)
Shipped In	Normal
Product Description	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

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
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)

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

HTT Tchem Huntingtin (19182 Activities)

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Liver (3974 Activities)

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GMNN Tbio Geminin (128009 Activities)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488186667
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488186667
IUPAC Name	2-[(2-methylbenzoyl)amino]acetic acid
INCHI	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)
InChIKey	YOEBAVRJHRCKRE-UHFFFAOYSA-N
Smiles	CC1=CC=CC=C1C(=O)NCC(=O)O
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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4 results found

Lot Number	Certificate Type	Date	Item
F2210070	Certificate of Analysis	Mar 19, 2024	M134966
F2210072	Certificate of Analysis	Mar 19, 2024	M134966
F2210071	Certificate of Analysis	Mar 19, 2024	M134966
D1712036	Certificate of Analysis	Nov 17, 2022	M134966

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 Å²
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

Citations of This Product

How to Cite Aladdin Scientific Products?

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).

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2-Methyl Hippuric Acid - ≥98.0%(HPLC), high purity , CAS No.42013-20-7

Basic Description

Taxonomic Classification

Associated Targets(Human)

Associated Targets(non-human)

Mechanisms of Action

Names and Identifiers

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

Chemical and Physical Properties

Citations of This Product

Solution Calculators

Molarity Calculator

Dilution Calculator

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