3-Acetamidobenzoic Acid - ≥99% , CAS No.587-48-4

CAS: 587-48-4 Cat. No.: A151454 Molecular Weight: 179.18 Beilstein Registry Number: 14(2)241 EC Number: 209-600-9

GRADE & PURITY ≥99%

Synonyms

A0012 | EINECS 209-600-9 | D88199 | MFCD00013983 | m-Acetamino benzoic acid | m-Acetylaminobenzoesaure | AKOS000104733 | BS-3967 | Oprea1_558864 | 1-Methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-pyrrole-2-carboxylicacid | EN300-18358 | 3-(acetamid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A0012 | EINECS 209-600-9 | D88199 | MFCD00013983 | m-Acetamino benzoic acid | m-Acetylaminobenzoesaure | AKOS000104733 | BS-3967 | Oprea1_558864 | 1-Methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-pyrrole-2-carboxylicacid | EN300-18358 | 3-(acetamid

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504753653
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753653
• Canonical Smiles: CC(=O)NC1=CC=CC(=C1)C(=O)O
• IUPAC Name: 3-acetamidobenzoic acid
• InChIKey: RGDPZMQZWZMONQ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• Isomeric SMILES: CC(=O)NC1=CC=CC(=C1)C(=O)O
• Molecular Weight: 179.18
• Beilstein: 14(2)241
• Reaxy-Rn: 2210867
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210867&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Acetanilides N-acetylarylamines Benzoic acids Benzoyl derivatives Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Acetanilide - Benzoic acid - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• External Descriptors: Not available

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)

NEU3 Tchem Sialidase 3 (398 Activities)

Discover Target: NEU3

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 248 °C
• Molecular Weight: 179.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• 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: 215.000
• 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