2-(3,3-dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione

Base Information

• Chemical Name: 2-(3,3-dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione
• CAS No.: 56658-35-6
• Molecular Formula: C14H15NO3
• Molecular Weight: 245.2738
• Hs Code.: 2925190090
• NSC Number: 195965
• DSSTox Substance ID: DTXSID60307865
• Nikkaji Number: J2.208.230B
• Wikidata: Q82055447

Synonyms:56658-35-6;2-(3,3-dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione;2-(3,3-dimethyl-2-oxobutyl)isoindoline-1,3-dione;2-(3,3-dimethyl-2-oxobutyl)isoindole-1,3-dione;HMS1533E13;NSC195965;Maybridge4_004325;Oprea1_659178;SCHEMBL8135074;DTXSID60307865;1H-Isoindole-1,3(2H)-dione, 2-(3,3-dimethyl-2-oxobutyl)-;MFCD01934804;AKOS001124773;NSC-195965;SB65382;LS-03657;BB 0240318;CS-0272388;FT-0684361;2-(3,3-Dimethyl-2-oxo-butyl)isoindole-1,3-dione;2-(3,3-Dimethyl-2-oxo-butyl)-isoindole-1,3-di one;2-(3,3-Dimethyl-2-oxo-butyl)-isoindole-1,3-dione;BRD-K23923461-001-02-9;Z18271729;2-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione

Chemical Property of 2-(3,3-dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione

Chemical Property:

• Vapor Pressure: 1.58E-05mmHg at 25°C
• Boiling Point: 365.4°Cat760mmHg
• PKA: -2.44±0.20(Predicted)
• Flash Point: 156.4°C
• PSA: 54.45000
• Density: 1.206g/cm³
• LogP: 1.83570
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.10519334
• Heavy Atom Count: 18
• Complexity: 370

Purity/Quality:

98%min ^*data from raw suppliers

2-(3,3-Dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2C1=O

Technology Process of 2-(3,3-dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione

There total 6 articles about 2-(3,3-dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione 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: 87.0%

1-chloro-3,3-dimethyl-butan-2-one (13547-70-1) + potassium phtalimide (1074-82-4) → 1-phthalimido-3,3-dimethyl-butan-2-one (56658-35-6)

Guidance literature:

In N,N-dimethyl-formamide; for 3h; Ambient temperature;

DOI:10.1039/P19940002895

Reference yield: 84.0%

C14H13NO2 (1313233-00-9) → 1-phthalimido-3,3-dimethyl-butan-2-one (56658-35-6)

Guidance literature:

With silver tetrafluoroborate; [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I); In methanol; at 20 ℃; for 1h; regioselective reaction; Inert atmosphere;

DOI:10.1021/ol400338x

Reference yield:

potassium phtalimide (1074-82-4) + 1-Bromopinacolon (5469-26-1) → 1-phthalimido-3,3-dimethyl-butan-2-one (56658-35-6)

Guidance literature:

With ethanol;

upstream raw materials:

potassium phtalimide

1-Bromopinacolon

1-chloro-3,3-dimethyl-butan-2-one

phthalimide

Downstream raw materials:

4-tert-butyl-1,3-dihyroimidazole-2-thione

1-amino-3,3-dimethylbutan-2-one hydrochloride

N-(3,3-dimethyl-2-oxo-butyl)-phthalamic acid

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