3,6,6-trimethyl-1-phenyl-6,7-dihydro-1H-indazol-4(5H)-one

Base Information

• Chemical Name: 3,6,6-trimethyl-1-phenyl-6,7-dihydro-1H-indazol-4(5H)-one
• CAS No.: 21269-61-4
• Molecular Formula: C₁₆H₁₈N₂O
• Molecular Weight: 254.332
• DSSTox Substance ID: DTXSID40387781
• Nikkaji Number: J1.044.212E
• Wikidata: Q82182255
• ChEMBL ID: CHEMBL3325697
• Mol file: 21269-61-4.mol

Synonyms:21269-61-4;3,6,6-trimethyl-1-phenyl-6,7-dihydro-1H-indazol-4(5H)-one;CHEMBL3325697;3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one;SBB038309;Cambridge id 6748101;SCHEMBL6166305;DTXSID40387781;BDBM50055970;AKOS000268197;EU-0078098;SR-01000492263;SR-01000492263-1;Z56919294;3,6,6-Trimethyl-1-phenyl-6,7-dihydro-1H-indazole-4(5H)-one

Chemical Property of 3,6,6-trimethyl-1-phenyl-6,7-dihydro-1H-indazol-4(5H)-one

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 254.141913202
• Heavy Atom Count: 19
• Complexity: 360

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC=CC=C3

Technology Process of 3,6,6-trimethyl-1-phenyl-6,7-dihydro-1H-indazol-4(5H)-one

There total 5 articles about 3,6,6-trimethyl-1-phenyl-6,7-dihydro-1H-indazol-4(5H)-one 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: 39.0%

2-acetyldimedone (1755-15-3) + phenylhydrazine (100-63-0) → 1-phenyl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (21269-61-4)

Guidance literature:

With hydrogenchloride; In ethanol; water; at 20 ℃;

DOI:10.1016/j.bmc.2014.07.012

Reference yield:

dimedone (126-81-8) → 1-phenyl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (21269-61-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium acetate / anschl. Erhitzen mit alkohol. Kalilauge

2: alcohol

With ethanol; sodium acetate;

Reference yield:

2-acetyldimedone (1755-15-3) → 1-phenyl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (21269-61-4)

Guidance literature:

Multi-step reaction with 2 steps

1: alcohol

2: beim Erhitzen ueber den Schmelzpunkt

With ethanol;

upstream raw materials:

2-acetyldimedone

phenylhydrazine

dimedone

Downstream raw materials:

N-(3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

N-(3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)butyramide

2-chloro-N-(3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

2,2,2-trichloro-N-(3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide