Febuxostat-d9 , CAS No.1246819-50-0

CAS: 1246819-50-0 Cat. No.: F651268 Formule: C₁₆H₇D₉N₂O₃S Poids moléculaire: 325.43

Synonyms

DTXSID60678704 | AKOS037652743 | 2-(3-Cyano-4-{[2-(~2~H_3_)methyl(~2~H_6_)propyl]oxy}phenyl)-4-methyl-1,3-thiazole-5-carboxylic acid | 2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid | HY

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Febuxostat-d 9 is deuterium labeled Febuxostat, which is a selective xanthine oxidase inhibitor with a Ki of 0.6 nM.

Form:Solid

Specifications

Synonymes

DTXSID60678704 | AKOS037652743 | 2-(3-Cyano-4-{[2-(~2~H_3_)methyl(~2~H_6_)propyl]oxy}phenyl)-4-methyl-1,3-thiazole-5-carboxylic acid | 2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid | HY

Mécanismes biochimiques et physiologiques

Febuxostat-d 9 is deuterium labeled Febuxostat, which is a selective xanthine oxidase inhibitor with a Ki of 0.6 nM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Noms et identifiants

Sourires canoniques

CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O

IUPAC Name

2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

InChIKey

BQSJTQLCZDPROO-KIROAFHOSA-N

INCHI

1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/i1D3,2D3,8D2,9D

Isomères SMILES

[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N

Poids moléculaire

325.43

Reaxy-Rn

8005333

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8005333&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Benzonitriles 2,4,5-trisubstituted thiazoles Alkyl aryl ethers Heteroaromatic compounds Nitriles Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Benzonitrile - Phenol ether - Thiazolecarboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Cyanide - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 325.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 325.145 Da
• Monoisotopic Mass: 325.145 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 9
• 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