3-(5-Amino-3-methyl-1H-pyrazol-1-yl)benzenesulfonic acid

Base Information

• Chemical Name: 3-(5-Amino-3-methyl-1H-pyrazol-1-yl)benzenesulfonic acid
• CAS No.: 23646-86-8
• Molecular Formula: C10H11 N3 O3 S
• Molecular Weight: 253.282
• Hs Code.: 2933199090
• European Community (EC) Number: 607-257-3
• DSSTox Substance ID: DTXSID301202036
• Nikkaji Number: J182.608E
• Mol file: 23646-86-8.mol

Synonyms:23646-86-8;3-(5-Amino-3-methyl-1H-pyrazol-1-yl)benzenesulfonic acid;3-(5-AMINO-3-METHYLPYRAZOL-1-YL)BENZENESULFONIC ACID;1-(3'-sulfophenyl)-3-methyl-5-aminopyrazol;5-Amino-3-methyl-1-(3-sulfophenyl)-pyrazole;SCHEMBL391754;SCHEMBL8040128;MVUDWRDRXUICGJ-UHFFFAOYSA-N;DTXSID301202036;AKOS025401950;AC-27553;W-111324

Chemical Property of 3-(5-Amino-3-methyl-1H-pyrazol-1-yl)benzenesulfonic acid

Chemical Property:

• Refractive Index: 1.684
• PKA: -1.11±0.27(Predicted)
• PSA: 106.59000
• Density: 1.52g/cm3
• LogP: 2.67160
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.05211239
• Heavy Atom Count: 17
• Complexity: 368

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1)N)C2=CC(=CC=C2)S(=O)(=O)O

Technology Process of 3-(5-Amino-3-methyl-1H-pyrazol-1-yl)benzenesulfonic acid

There total 2 articles about 3-(5-Amino-3-methyl-1H-pyrazol-1-yl)benzenesulfonic 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:

3-Aminocrotononitrile (1118-61-2) → 3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (23646-86-8)

Guidance literature:

N-phenylcarbamic acid; at 0 - 5 ℃;

With sodium hydrogencarbonate; sodium sulfite; at 14 - 16 ℃;

3-Aminocrotononitrile; With sulfuric acid; more than 3 stages;

Reference yield:

→ 3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (23646-86-8)

Guidance literature:

/BRN= 196853/;

Reference yield:

3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (23646-86-8) → C17H14N6O6S3

Guidance literature:

2-amino-1,3-benzothiazole-5-sulfonic acid; With sulfuric acid; sodium nitrite; at 5 ℃;

3-(5-amino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid; In water;

With sodium hydroxide; In water; pH=0 - 6;

upstream raw materials:

3-Aminocrotononitrile

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