4-(4-Hydroxyanilino)phenol - Moligand™,≥99% , CAS No.1752-24-5

CAS: 1752-24-5 Cat. No.: A694460 Molecular Weight: 201.22 PubChem CID: 74461

GRADE & PURITY Moligand™, ≥99%

Synonyms

4,4'-Iminodiphenol | 4,4'-Azanediyldiphenol | 4,4'-Iminobis[phenol] | 4,4'-Dihydroxydiphenylamine | 4,4'-Iminobisphenol | Bis(4-hydroxyphenyl)amine | Bis(p-hydroxyphenyl)amine | N-(4'-Hydroxyphenyl)-p-aminophenol | Paracetamol Imp. M (EP)

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Overview

4-(4-Hydroxyanilino)phenol is an inactive estrogen receptor ligand based on the diphenylamine skeleton.

Specifications

Synonyms

4, 4'-Iminodiphenol | 4, 4'-Azanediyldiphenol | 4, 4'-Iminobis[phenol] | 4, 4'-Dihydroxydiphenylamine | 4, 4'-Iminobisphenol | Bis(4-hydroxyphenyl)amine | Bis(p-hydroxyphenyl)amine | N-(4'-Hydroxyphenyl)-p-aminophenol | Paracetamol Imp. M (EP)

Specifications & Purity

Moligand™, ≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged, Desiccated

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC2=CC=C(C=C2)O)O
• IUPAC Name: 4-(4-hydroxyanilino)phenol
• InChIKey: YRUPBAWWCPVHFT-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,13-15H
• Isomeric SMILES: C1=CC(=CC=C1NC2=CC=C(C=C2)O)O
• PubChem CID: 74461
• Molecular Weight: 201.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: p-Aminophenols 1-hydroxy-2-unsubstituted benzenoids Secondary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-aminophenol - Aniline or substituted anilines - Aminophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 201.220 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.079 Da
• Monoisotopic Mass: 201.079 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 162.000
• 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