GRADE & PURITY ≥95%

Synonyms

A874081 | Acetaminophenmetabolite3-hydroxy-acetaminophen | AKOS006273180 | N-(3,4-Dihydroxyphenyl)acetamide # | S10202 | 3-Hydroxyacetaminophen | SCHEMBL3192352 | UNII-IX22A3NJLN | Acetamide, N-(3,4-dihydroxyphenyl)- | 3-hydroxy-paracetamol | IPFBMHOMTSBT

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

3-Hydroxyacetaminophen is a metabolite of acetaminophen.

Specifications

Synonyms

A874081 | Acetaminophenmetabolite3-hydroxy-acetaminophen | AKOS006273180 | N-(3, 4-Dihydroxyphenyl)acetamide # | S10202 | 3-Hydroxyacetaminophen | SCHEMBL3192352 | UNII-IX22A3NJLN | Acetamide, N-(3, 4-dihydroxyphenyl)- | 3-hydroxy-paracetamol | IPFBMHOMTSBT

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)O)O
• IUPAC Name: N-(3,4-dihydroxyphenyl)acetamide
• InChIKey: IPFBMHOMTSBTSU-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1)O)O
• Molecular Weight: 167.16
• Reaxy-Rn: 2096475
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2096475&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Catechol - N-arylamide - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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

Chemical and Physical Properties

• Solubility: Soluble in DMSO, Ethanol and Methanol
• Melt Point(°C): 160-164° C
• Molecular Weight: 167.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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