1,3,5-Trimethyl-1H-pyrazol-4-amine

Base Information

• Chemical Name: 1,3,5-Trimethyl-1H-pyrazol-4-amine
• CAS No.: 28466-21-9
• Molecular Formula: C6H11N3
• Molecular Weight: 125.173
• Hs Code.: 2933199090
• European Community (EC) Number: 824-143-0
• DSSTox Substance ID: DTXSID70182680
• Nikkaji Number: J1.075.004K
• Wikidata: Q69756777
• Mol file: 28466-21-9.mol

Synonyms:1,3,5-Trimethyl-1H-pyrazol-4-amine;28466-21-9;4-Amino-1,3,5-trimethylpyrazole;1,3,5-trimethylpyrazol-4-amine;4-Amino-1,3,5-trimethyl-1H-pyrazole;Pyrazole, 4-amino-1,3,5-trimethyl-;trimethyl-1H-pyrazol-4-amine;1H-Pyrazol-4-amine, 1,3,5-trimethyl-;BRN 0110739;MFCD00052883;1,3,5-trimethyl-1H-pyrazol-4-ylamine;1,3,5-trimethyl-1H-pyrazole-4-amine;1,3,5-Trimethyl-1H-pyrazol-4-ylaminehydrochloride;SCHEMBL1559796;DTXSID70182680;TQP0942;CHEBI:195137;4-amino-1 ,3,5-trimethylpyrazole;BBL012617;STK347833;AKOS000104444;CS-W011170;PS-6028;4-amino-2,3,5-trimethyl-2H-pyrazole;SY122576;LS-128041;BB 0217097;FT-0617428;EN300-11797;A876713;AN-989/25109004;J-503846;Z57980325;F2124-0253

Chemical Property of 1,3,5-Trimethyl-1H-pyrazol-4-amine

Chemical Property:

• Appearance/Colour: brown solid
• Vapor Pressure: 0.048mmHg at 25°C
• Melting Point: 96 °C
• Refractive Index: 1.568
• Boiling Point: 236.3 °C at 760 mmHg
• PKA: 4.75±0.10(Predicted)
• Flash Point: 96.694 °C
• PSA: 43.84000
• Density: 1.13 g/cm³
• LogP: 1.20030
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 125.095297364
• Heavy Atom Count: 9
• Complexity: 105

Purity/Quality:

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

1,3,5-Trimethyl-1H-pyrazol-4-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=NN1C)C)N

Technology Process of 1,3,5-Trimethyl-1H-pyrazol-4-amine

There total 9 articles about 1,3,5-Trimethyl-1H-pyrazol-4-amine 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: 99.0%

1,3,5-trimethyl-4-nitro-1H-pyrazole (1125-30-0) → 1,3,5-trimethyl-1H-pyrazol-4-amine (28466-21-9)

Guidance literature:

With hydrogenchloride; iron; In ethanol; water; for 16h; Reflux;

Reference yield: 76.0%

1,3,5-trimethyl-4-nitrosopyrazole (7171-70-2) → 1,3,5-trimethyl-1H-pyrazol-4-amine (28466-21-9)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 25 ℃; for 3h;

DOI:10.1016/S0040-4020(97)00514-0

Reference yield: 40.0%

4-bromo-1,3,5-trimethylpyrazole (15801-69-1) → 1,3,5-trimethyl-1H-pyrazol-4-amine (28466-21-9)

Guidance literature:

With 2-(di-1-adamantylphosphino)-3,6-dimethoxy-2',4',6'-tri-i-propyl-1,1'-biphenyl; C₅₈H₇₈NO₄PPdS; ammonia; sodium t-butanolate; In 1,4-dioxane; at 100 ℃; Inert atmosphere;

DOI:10.1021/ol401612c

upstream raw materials:

1,3,5-trimethyl-4-nitro-1H-pyrazole

1,3,5-trimethyl-4-nitrosopyrazole

Isonitrosoacetylacetone

3,5-dimethyl-4-nitroisoxazole

Downstream raw materials:

1-(2-chloro-6-methyl-phenyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-thiourea

1-(5-chloro-2-methyl-phenyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-thiourea

C₂₃H₂₀ClN₃O₃

Refernces

• 1、 -. "CHEMICAL SUBSTANCES WHICH INHIBIT THE ENZYMATIC ACTIVITY OF HUMAN KALLIKREIN-RELATED PEPTIDASE 6 (KLK6)". Paragraph 0195; 0196. . Retrieved 2018/04/19.
• 2、 -. "SUBSTITUTED PYRIMIDINE COMPOUNDS, COMPOSITIONS AND MEDICINAL APPLICATIONS THEREOF". Paragraph 00095. . Retrieved 2015/03/13.