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3,4-Dimethylhippuric Acid - 98%, high purity , CAS No.23082-12-4

COA

Grade & Purity:

≥98%

Cas Number: 23082-12-4
Molecular Weight: 207.23
MDL number: MFCD00191414
PubChem CID: 152464
PubChem SID: 488188250

In stock

Item Number

D155877

Grouped product items
SKU	Size	Availability	Price
D155877-250mg	250mg	5	$271.90
D155877-1g	1g	5	$834.90
D155877-5g	5g	5	$2,538.90

View related series

N-protected amino acids (344)

Basic Description

Synonyms	2-(3,4-Dimethylbenzamido)acetic acid \| Oprea1_457141 \| 2-(3,4-Dimethylbenzamido)aceticacid \| [(3,4-dimethylbenzoyl)amino]acetic acid \| SR-01000039429-1 \| Enamine_005165 \| (3,4-Dimethyl-benzoylamino)-acetic acid \| EN300-04701 \| AS-62703 \| 2-[(3,4-dimethylp
Specifications & Purity	≥98%
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
        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-Xylenes 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 - Benzoyl - Xylene - O-xylene - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen 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	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

Names and Identifiers

Pubchem Sid	488188250
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488188250
IUPAC Name	2-[(3,4-dimethylbenzoyl)amino]acetic acid
INCHI	InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
InChIKey	ZDHXVMSVUHHHAE-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)C(=O)NCC(=O)O)C
Isomeric SMILES	CC1=C(C=C(C=C1)C(=O)NCC(=O)O)C
Molecular Weight	207.23
Reaxy-Rn	2115822
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2115822&ln=

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

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Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
D2308959	Certificate of Analysis	Feb 23, 2023	D155877
D2308928	Certificate of Analysis	Feb 23, 2023	D155877
D2308925	Certificate of Analysis	Feb 23, 2023	D155877
D2308927	Certificate of Analysis	Feb 23, 2023	D155877
D2308971	Certificate of Analysis	Feb 23, 2023	D155877
D2308923	Certificate of Analysis	Feb 23, 2023	D155877

Chemical and Physical Properties

Melt Point(°C)	160 °C
Molecular Weight	207.230 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	207.09 Da
Monoisotopic Mass	207.09 Da
Topological Polar Surface Area	66.400 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	252.000
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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