Tienilic Acid - Moligand™, ≥97% , CAS No.40180-04-9

CAS: 40180-04-9 Cat. No.: T769942 Molecular Weight: 331.17 EC Number: 254-826-3 PubChem CID: 38409

GRADE & PURITY Moligand™, ≥97%

Synonyms

[2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy]-acetic acid | Tienylic acid | Ticrynafen

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

[2, 3-Dichloro-4-(2-thienylcarbonyl)phenoxy]-acetic acid | Tienylic acid | Ticrynafen

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Tienilic Acid (Ticrynafen) is a P450 inhibitor, a specific suicide substrate for CYP2C9 and CYP2C10. It was once used as a loop diuretic drug with uric acid-lowering (uricosuric) actvity, but was removed from market because of hepatotoxicity.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥97%

Product Properties

• ALogP: 4.1

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
• IUPAC Name: 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
• InChIKey: AGHANLSBXUWXTB-UHFFFAOYSA-N
• INCHI: 1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
• Isomeric SMILES: C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
• WGK Germany: 3
• RTECS: AG9300000
• PubChem CID: 38409
• Molecular Weight: 331.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Chlorophenoxyacetates Thiophene carboxylic acids and derivatives Phenoxy compounds Phenol ethers Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Aryl chlorides Vinylogous halides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Chlorophenoxyacetate - Phenoxyacetate - Phenoxy compound - 1,2-dichlorobenzene - Benzoyl - Phenol ether - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Thiophene - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• External Descriptors: aromatic ether - monocarboxylic acid - thiophenes - dichlorobenzene - aromatic ketone

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

• Sensitivity: light sensitive
• Molecular Weight: 331.200 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 329.952 Da
• Monoisotopic Mass: 329.952 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• 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