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ETHYL HIPPURATE , CAS No.1499-53-2

COA

Cas Number: 1499-53-2
Molecular Weight: 207.231
PubChem CID: 226558

In stock

Item Number

E167429

Grouped product items
SKU	Size	Availability	Price
E167429-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
E167429-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$48.90
E167429-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$148.90

Basic Description

Synonyms	CBDivE_004878 \| ethyl 2-benzamidoacetate \| Ethyl Hippurate \| Ethylhippurate \| NSC17495 \| NSC-17495 \| ethyl 2-(benzoylamino)acetate \| HMS558M15 \| EN300-20236 \| N-Benzoylglycine ethyl ester \| BSPBio_001833 \| Ethyl (benzoylamino)acetate # \| AKOS000496044 \| M
Storage Temp	Room temperature
Shipped In	Normal

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzamides
Direct Parent	Hippuric acids and derivatives
Alternative Parents	N-acyl-alpha amino acids and derivatives Alpha amino acid esters Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzoyl - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
External Descriptors	Not available
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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Associated Targets(non-human)

Escherichia coli (133304 Activities)

Explore this target

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

Plasmodium falciparum (966862 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

IUPAC Name	ethyl 2-benzamidoacetate
INCHI	InChI=1S/C11H13NO3/c1-2-15-10(13)8-12-11(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)
InChIKey	PTXRQIPIELXJFH-UHFFFAOYSA-N
Smiles	CCOC(=O)CNC(=O)C1=CC=CC=C1
Isomeric SMILES	CCOC(=O)CNC(=O)C1=CC=CC=C1
Molecular Weight	207.231
Reaxy-Rn	2052202
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052202&ln=

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

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	207.230 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	207.09 Da
Monoisotopic Mass	207.09 Da
Topological Polar Surface Area	55.400 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	222.000
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

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