1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid

Base Information

• Chemical Name: 1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
• CAS No.: 51971-47-2
• Molecular Formula: C15H15NO4
• Molecular Weight: 273.288
• DSSTox Substance ID: DTXSID801160087
• Mol file: 51971-47-2.mol

Synonyms:51971-47-2;Cyclohexanecarboxylic acid, 1-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-;SCHEMBL11611884;DTXSID801160087;1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid;AKOS005141598;AB00990343-01;Z235347531;1-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)cyclohexanecarboxylic acid

Chemical Property of 1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid

Chemical Property:

• Boiling Point: 463.4±28.0 °C(Predicted)
• PSA: 74.68000
• Density: 1.413±0.06 g/cm3(Predicted)
• LogP: 2.00800
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 273.10010796
• Heavy Atom Count: 20
• Complexity: 429

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O

Technology Process of 1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid

There total 3 articles about 1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic 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: 86.0%

1H-benzimidazol-2-acetonitrile (4414-88-4) + 1-phthalimidocyclohexanecarbonyl chloride + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 1-(1,3-dioxoisoindolin-2-yl)cyclohexane-1-carboxylic acid (51971-47-2) + (E)-2-(1H-benzimidazol-2-yl)-3-(dimethylamino)-2-propenenitrile hydrochloride

Guidance literature:

In N,N-dimethyl-formamide; at 50 ℃; for 0.0833333h;

DOI:10.1007/s00706-012-0727-3

Reference yield: 60.0%

phthalic anhydride (85-44-9) + 1-aminocyclohexane carboxylic acid (2756-85-6) → 1-(1,3-dioxoisoindolin-2-yl)cyclohexane-1-carboxylic acid (51971-47-2)

Guidance literature:

In N,N-dimethyl-formamide; for 6h; Reflux;

DOI:10.1021/ja408185c

Reference yield:

→ 1-(1,3-dioxoisoindolin-2-yl)cyclohexane-1-carboxylic acid (51971-47-2)

Guidance literature:

entspr. Hydantoin, 1) Hydrolyse, 2) Acyl.;

upstream raw materials:

phthalic anhydride

1-aminocyclohexane carboxylic acid

1H-benzimidazol-2-acetonitrile

N,N-dimethyl-formamide

Downstream raw materials:

1,3,4,4a,5,11a-hexahydro-6H-dibenzo[b,e]azepine-6,11(2H)-dione

N-cyclohexylphthalimide

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