3-(Tert-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 3-(Tert-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid
• CAS No.: 175277-11-9
• Molecular Formula: C9H14N2O2
• Molecular Weight: 182.222
• Hs Code.: 2933199090
• European Community (EC) Number: 874-977-4
• DSSTox Substance ID: DTXSID70352164
• Wikidata: Q72503760
• ChEMBL ID: CHEMBL1359408
• Mol file: 175277-11-9.mol

Synonyms:175277-11-9;3-(tert-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid;3-tert-butyl-1-methylpyrazole-5-carboxylic acid;3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid;5-tert-butyl-2-methylpyrazole-3-carboxylic acid;1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-methyl-;5-tert-Butyl-2-methyl-2H-pyrazole-3-carboxylic acid;MFCD00173812;Maybridge1_008671;3-tert-Butyl-1-methylpyrazole-5-carboxylicAcid;3-(tert-Butyl)-5-carboxy-1-methyl-1H-pyrazole;MLS000714800;SCHEMBL1572486;CHEMBL1359408;HMS566C03;DTXSID70352164;SFSXXMXHJOSBAZ-UHFFFAOYSA-N;HMS2685G11;BBL012430;STK392499;AKOS000272899;2-methyl-3-carboxy-5-tert-butylpyrazole;SMR000274779;SY006758;AM20090044;BB 0219157;CS-0154881;FT-0613891;EN300-41467;7W-0319;A854159;J-510995;3-(t-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid;3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylicacid;F2164-0029;Z420865724;3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR;3-tert-Butyl-1-methylpyrazole-5-carboxylic Acid

Chemical Property of 3-(Tert-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.000158mmHg at 25°C
• Melting Point: 151 °C
• Refractive Index: 1.533
• Boiling Point: 317.7 °C at 760mmHg
• PKA: 3.15±0.25(Predicted)
• Flash Point: 146 °C
• PSA: 55.12000
• Density: 1.13 g/cm³
• LogP: 1.41580
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 182.105527694
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

97% ^*data from raw suppliers

3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=NN(C(=C1)C(=O)O)C

Technology Process of 3-(Tert-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid

There total 4 articles about 3-(Tert-butyl)-1-methyl-1h-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: 100.0%

→ 3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylic acid (175277-11-9)

Guidance literature:

Reference yield: 93.0%

5-tert-butyl-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester (133261-10-6) → 3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylic acid (175277-11-9)

Guidance literature:

With sodium hydroxide; In ethanol; for 18h; Ambient temperature;

DOI:10.1021/jo970571i

Reference yield:

ethyl trimethylacetopyruvate (13395-36-3) → 3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylic acid (175277-11-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 69 percent / acetic acid / 18 h / Ambient temperature

2: 93 percent / aq. NaOH / ethanol / 18 h / Ambient temperature

With sodium hydroxide; In ethanol; acetic acid;

DOI:10.1021/jo970571i

upstream raw materials:

5-tert-butyl-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester

3,3-dimethyl-butan-2-one

ethyl trimethylacetopyruvate

Downstream raw materials:

3-tert-Butyl-1-methyl-1H-pyrazole-5-carbonyl chloride

3-[(5-tert-Butyl-2-methyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid