Hippuric acid - ≥98% , CAS No.495-69-2

CAS: 495-69-2 Cat. No.: H100065 Formula: C₉H₉NO₃ Peso molecolare: 179.17 Beilstein Registry Number: 1073987 Numero EC: 207-806-3

GRADE & PURITY ≥98%

Synonyms

N-Benzoylglycine | n-benzoyl-glycine | Tox21_111710_1 | (benzoylamino)-Acetate | 2-(Phenylformamido)Acetic Acid | Bz-Gly-OH | Benzoylglycin | Benzoylglycocoll | FT-0660260 | NCGC00159486-02 | TimTec1_002805 | Acido ippurico [Italian] | HIPPURIC ACID [INCI

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

N-Benzoylglycine | n-benzoyl-glycine | Tox21_111710_1 | (benzoylamino)-Acetate | 2-(Phenylformamido)Acetic Acid | Bz-Gly-OH | Benzoylglycin | Benzoylglycocoll | FT-0660260 | NCGC00159486-02 | TimTec1_002805 | Acido ippurico [Italian] | HIPPURIC ACID [INCI

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488179524

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179524

Sorrisi canonici

C1=CC=C(C=C1)C(=O)NCC(=O)O

IUPAC Name

2-benzamidoacetic acid

InChIKey

QIAFMBKCNZACKA-UHFFFAOYSA-N

INCHI

1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

Isomeri SMILES

C1=CC=C(C=C1)C(=O)NCC(=O)O

WGK Germania

3

RTECS

MR8150000

Peso molecolare

179.17

Beilstein

1073987

Reaxy-Rn

1073987

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1073987&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 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 - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in water.
• Sensibilità: Moisture sensitive.
• Punto di fusione (°C): 188-191°C
• Peso molecolare: 179.170 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 495-69-2, the molecular formula is C9H9NO3, and the molecular weight is 179.17 g/mol. InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.