5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid

Base Information

• Chemical Name: 5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid
• CAS No.: 50451-84-8
• Molecular Formula: C10H7ClO2S
• Molecular Weight: 226.683
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60383260
• Wikidata: Q72453767
• Mol file: 50451-84-8.mol

Synonyms:5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid;50451-84-8;5-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid;MFCD03407361;5-chloro-3-methyl-benzo[b]thiophene-2-carboxylic acid;SCHEMBL122587;DTXSID60383260;KEYCXZNZFABITO-UHFFFAOYSA-N;AKOS007930878;TS-00571;AM20040578;FT-0620288;EN300-187960;A871547;J-200180;5-chloro3-methyl-benzo[b]thiophene-2-carboxylic acid;F2167-9479;Z384973622;5-FORMYL-2-(PHENYLMETHOXY)-BENZOICACIDPHENYLMETHYLESTER;5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid, AldrichCPR

Chemical Property of 5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.62E-07mmHg at 25°C
• Melting Point: 290 °C
• Refractive Index: 1.695
• Boiling Point: 411.7 °C at 760 mmHg
• Flash Point: 202.8 °C
• PSA: 65.54000
• Density: 1.474 g/cm³
• LogP: 3.56130
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 225.9855283
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

98%min ^*data from raw suppliers

5-Chloro-3-methyl-benzo[b]thiophene-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C(=O)O
• Uses: 5-Chloro-3-methyl-benzo[vb]thiophene-2-carboxylic Acid is used in the synthesis of direct inhibitors of factor Xa allowing for safe and effective anticoagulants. Also used in the synthesis of potent amide linked PPARy/δ dual agonists in the treatment of diabetes.

Technology Process of 5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid

There total 1 articles about 5-Chloro-3-methyl-1-benzothiophene-2-carboxylic 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:

→ 5-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid (50451-84-8)

Guidance literature:

3-Methyl-5-chlor-benzothiophen, BuLi, CO2;

Reference yield: 46.0%

5-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid (50451-84-8) + phenylboronic acid (98-80-6) → 3-methyl-5-phenylbenzo[b]thiophene-2-carboxylic acid (1252782-29-8)

Guidance literature:

5-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid; phenylboronic acid; With potassium carbonate; sodium 2'‐(dicyclohexylphosphaneyl)‐2,6‐diisopropyl‐[1,1'‐biphenyl]‐3‐sulfonate; palladium diacetate; In water; N,N-dimethyl-formamide; at 80 ℃; for 6h; Inert atmosphere;

With hydrogenchloride; In water; N,N-dimethyl-formamide;

Reference yield: 27.0%

5-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid (50451-84-8) + t-butoxycarbonylhydrazine (870-46-2) → t-butyl 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)carbonyl]hydrazinecarboxylate (1035928-04-1)

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In ISOPROPYLAMIDE;

Downstream raw materials:

t-butyl 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)carbonyl]hydrazinecarboxylate

3-methyl-5-phenylbenzo[b]thiophene-2-carboxylic acid

N-{1-[(5-Chloro-3-methyl-1-benzothiophen-2-yl)carbonyl]azetidin-3-yl}-N-[(3S)-1-(phenylcarbonyl)pyrrolidin-3-yl]formamide

(3S)-N-{1-[(5-Chloro-3-methyl-1-benzothiophen-2-yl)carbonyl]azetidin-3-yl}-1-(phenylcarbonyl)pyrrolidin-3-amine