1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• CAS No.: 25252-46-4
• Molecular Formula: C8H8 N2 O2 S
• Molecular Weight: 196.23
• Hs Code.: 29331990
• European Community (EC) Number: 689-743-5
• DSSTox Substance ID: DTXSID70380169
• Wikidata: Q27451477
• Mol file: 25252-46-4.mol

Synonyms:1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid;25252-46-4;1,3-dimethylthieno[2,3-c]pyrazole-5-carboxylic acid;1,3-Dimethyl-1H-thieno[2,3-c]-pyrazole-5-carboxylic acid;1H-Thieno[2,3-c]pyrazole-5-carboxylic acid, 1,3-dimethyl-;4fzj;SDCCGMLS-0066039.P001;SCHEMBL1520694;DTXSID70380169;QRANSYHQSVJLHX-UHFFFAOYSA-N;1H-Thieno[2,3-c]pyrazole-5-carboxylicacid, 1,3-dimethyl-;MFCD00126746;TD8159;AKOS001297894;CS-W015704;PS-4301;AC-28061;FT-0606684;EN300-26006;W-206942;Q27451477;Z220382864;1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, AldrichCPR;0W1

Chemical Property of 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 3.63E-07mmHg at 25°C
• Melting Point: 316-317
• Boiling Point: 401.5°Cat760mmHg
• PKA: 3.44±0.30(Predicted)
• Flash Point: 196.6°C
• PSA: 83.36000
• Density: 1.54g/cm³
• LogP: 1.64140
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 196.03064868
• Heavy Atom Count: 13
• Complexity: 236

Purity/Quality:

99%, ^*data from raw suppliers

1,3-Dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• 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=NN(C2=C1C=C(S2)C(=O)O)C

Technology Process of 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

There total 4 articles about 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-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:

mercaptoacetic acid (68-11-1) + 5-chloro-4-formyl-1,3-dimethylpyrazole (27006-76-4) → 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (25252-46-4)

Guidance literature:

With potassium hydroxide; In methanol; water; for 4h; Heating;

DOI:10.1007/BF00470298

Reference yield:

1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbaldehyde (50880-19-8) → 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (25252-46-4)

Guidance literature:

With sodium hydroxide; silver(I) nitrite;

Reference yield:

1,3-dimethyl-1H-thieno[2,3-c]pyrazole (50734-86-6) → 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (25252-46-4)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃

2: AgNO₂, aq. NaOH

With sodium hydroxide; silver(I) nitrite; trichlorophosphate;

upstream raw materials:

mercaptoacetic acid

5-chloro-4-formyl-1,3-dimethylpyrazole

1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbaldehyde

1,3-dimethyl-1H-thieno[2,3-c]pyrazole

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