Tienilic acid

Base Information

• Chemical Name: Tienilic acid
• CAS No.: 40180-04-9
• Molecular Formula: C13H8Cl2O4S
• Molecular Weight: 331.176
• Hs Code.: 2934999090
• European Community (EC) Number: 254-826-3
• UNII: HC95205SY4
• DSSTox Substance ID: DTXSID4023670
• Nikkaji Number: J16.869F
• Wikipedia: Tienilic_acid
• Wikidata: Q7801054
• NCI Thesaurus Code: C152613
• Metabolomics Workbench ID: 67726
• ChEMBL ID: CHEMBL267744
• Mol file: 40180-04-9.mol

Synonyms:Acid, Thienylic;Acid, Tienilic;ANP 3624;ANP-3624;ANP3624;Selacryn;SKF 62698;SKF-62698;SKF62698;Thienylic Acid;Ticrynafen;Tienilic Acid

Chemical Property of Tienilic acid

Chemical Property:

• Vapor Pressure: 2.94E-12mmHg at 25°C
• Melting Point: 148-149oC
• Boiling Point: 534.6°C at 760 mmHg
• PKA: 2.79±0.10(Predicted)
• Flash Point: 277.1°C
• PSA: 91.84000
• Density: 1.532
• LogP: 3.74930
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO: soluble5mg/mL (clear solution)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 329.9520353
• Heavy Atom Count: 20
• Complexity: 379

Purity/Quality:

98%,99%, ^*data from raw suppliers

Tienilic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
• Description: Cytochrome P450 enzymes function to metabolize both endogenous and exogenous compounds. Both the 3A and 2C isoforms are present in human liver of which CYP2C9 seems most highly expressed. Tienilic acid is a specific suicide substrate for CYP2C9 and CYP2C10 whereby its oxidation inactivates the enzyme. The time required to inactivate one half of the CYP2C10 enzyme at the maximal rate (t?max) is 3.4 minutes, with a dissociation constant (KI) value of 4.3 μM.
• Uses: A heterocycloc derivative of phenoxyacetic Acid. Uses as a diuretic, uricosuric, anhtihypertensive Tienilic Acid is a heterocyclic derivative of phenoxyacetic acid. Tienilic acid is used as diuretic, uricosuric, antihypertensive.

Technology Process of Tienilic acid

There total 2 articles about Tienilic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

→ tienilic acid (40180-04-9)

Guidance literature:

Reference yield:

3-[2,3-dichloro-4-(2-thenoyl)-phenoxy]-propanediol → tienilic acid (40180-04-9)

Guidance literature:

Reference yield:

tienilic acid (40180-04-9) + Pentaerythritol (115-77-5) → 3-hydroxy-2,2-bis(hydroxymethyl)propyl 2-(2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy)acetate

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 25 ℃;

Downstream raw materials:

[2,3-dichloro-4-(hydroxy-thiophen-2-yl-methyl)-phenoxy]-acetic acid

Refernces

• 1、 -. "(2,3-Dichloro-4-carboxy)phenoxy acetic acid and esters thereof". . . Retrieved 2008/06/13.