Febuxostat sec-butoxy acid - Moligand™,≥95% , CAS No.1335202-59-9

CAS: 1335202-59-9 Cat. No.: S1250161 Molecular Weight: 316.37 PubChem CID: 66666496

GRADE & PURITY Moligand™, ≥95%

Synonyms

2-(4-(sec-Butoxy)-3-cyanophenyl)-4-methylthiazole-5-carboxylic acid | 2-[3-Cyano-4-(1-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid | 2-(4-butan-2-yloxy-3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Febuxostat sec-butoxy acid is an impurity of Febuxostat . Febuxostat is selective xanthine oxidase inhibitor with a Ki of 0.6 nM.

Specifications

Synonyms

2-(4-(sec-Butoxy)-3-cyanophenyl)-4-methylthiazole-5-carboxylic acid | 2-[3-Cyano-4-(1-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid | 2-(4-butan-2-yloxy-3-cyanophenyl)-4-methyl-1, 3-thiazole-5-carboxylic acid

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, 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™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(C)OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
• IUPAC Name: 2-(4-butan-2-yloxy-3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• InChIKey: HNNODDVYKUBOBQ-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O3S/c1-4-9(2)21-13-6-5-11(7-12(13)8-17)15-18-10(3)14(22-15)16(19)20/h5-7,9H,4H2,1-3H3,(H,19,20)
• Isomeric SMILES: CCC(C)OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
• PubChem CID: 66666496
• Molecular Weight: 316.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 316.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 316.088 Da
• Monoisotopic Mass: 316.088 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1