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4-Acetamidobenzoic acid - 99%, high purity , CAS No.556-08-1
Acetylated derivative of para-aminobenzoic acid (PABA).
Basic Description
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.
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.
Taxonomic Classification
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488182536
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488182536
IUPAC Name
4-acetamidobenzoic acid
INCHI
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)
InChIKey
QCXJEYYXVJIFCE-UHFFFAOYSA-N
Smiles
CC(=O)NC1=CC=C(C=C1)C(=O)O
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=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
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
Citations of This Product
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