4-Acetamidobenzoic acid - ≥99% , CAS No.556-08-1

CAS: 556-08-1 Cat. No.: A107219 Molecular Weight: 179.17 Beilstein Registry Number: 390602 EC Number: 209-114-7

GRADE & PURITY ≥99%

Synonyms

4-(Acetylamino)benzoic acid | 4-(acetylamino)-benzoic acid | A0013 | Benzoic acid, p-acetamido- | DTXSID5024392 | HMS1715D16 | p-Acetylaminobenzoic acid | Para Acetamido Benzoic Acid | CAS-556-08-1 | Acedoben-d4 | MFCD00002534 | NCIOpen2_002848 | p-Acetoa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(Acetylamino)benzoic acid | 4-(acetylamino)-benzoic acid | A0013 | Benzoic acid, p-acetamido- | DTXSID5024392 | HMS1715D16 | p-Acetylaminobenzoic acid | Para Acetamido Benzoic Acid | CAS-556-08-1 | Acedoben-d4 | MFCD00002534 | NCIOpen2_002848 | p-Acetoa

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Acetylated derivative of p -aminobenzoic acid (PABA). Metabolite of the anesthetic benzocaine.

Storage

Room temperature

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488182536
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182536
• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-acetamidobenzoic acid
• InChIKey: QCXJEYYXVJIFCE-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 179.17
• Beilstein: 390602
• Reaxy-Rn: 390602
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=390602&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: Benzoic acids
• Alternative Parents: Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: amidobenzoic acid

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NEU3 Tchem Sialidase 3 (398 Activities)

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Lymphoblastoid cell (5959 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Staphylococcus aureus (210822 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 255-262°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: 207.000
• 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

References

1. Yuzhe Liu, Chunlian Quan.  (2023)  A sensitive electrochemical sensor for the detection of sports stimulant methyltestosterone via ZnO/TiO2 nanocomposite.  International Journal of Electrochemical Science,      [PMID:] [10.1016/j.ijoes.2023.100308]

2. Yuwei Ye, Dongping Yang, Hao Chen.  (2019)  A green and effective corrosion inhibitor of functionalized carbon dots.  JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,      [PMID:] [10.1016/j.jmst.2019.05.045]