Hydroxyflutamide - Moligand™, ≥98% , CAS No.52806-53-8

CAS: 52806-53-8 Cat. No.: H770253 Formula: C₁₁H₁₁F₃N₂O₄ Molecular Weight: 292.21 EC Number: 641-868-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-Hydroxy-4'-nitro-3'-(trifluoromethyl)isobutyranilide | (1-amino-cyclohexyl)-acetic acid methyl ester HCl | 2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide | DTXSID60635377 | 2-Hydroxyflutamide

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Hydroxy-4'-nitro-3'-(trifluoromethyl)isobutyranilide | (1-amino-cyclohexyl)-acetic acid methyl ester HCl | 2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide | DTXSID60635377 | 2-Hydroxyflutamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Hydroxyflutamide is the active metabolite of Flutamide. Hydroxyflutamide is a potent androgen receptor antagonist with an IC50 of 700 nM. Hydroxyflutamide can affect embryonic development and reproductive tract development in mice. Additionally, Hydroxyfl

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O
• IUPAC Name: 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
• InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
• INCHI: 1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
• Isomeric SMILES: CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O
• WGK Germany: 3
• RTECS: TX1466250
• Molecular Weight: 292.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Anilides Nitroaromatic compounds N-arylamides Tertiary alcohols Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Tertiary alcohol - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Alkyl fluoride - Organopnictogen compound - Alcohol - Carbonyl group - Organic zwitterion - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: anilide

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

• x_melt_point_char: 152 °C
• Molecular Weight: 292.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 292.067 Da
• Monoisotopic Mass: 292.067 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 392.000
• 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