4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid

Base Information

• Chemical Name: 4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid
• CAS No.: 227598-41-6
• Molecular Formula: C₁₆H₁₁NO₄
• Molecular Weight: 281.268
• European Community (EC) Number: 829-574-8
• Nikkaji Number: J3.277.426A
• ChEMBL ID: CHEMBL405956
• Mol file: 227598-41-6.mol

Synonyms:227598-41-6;4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid;4-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid;4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid;4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoic acid;4-phthalimidomethyl-benzoic acid;4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylic acid;Oprea1_074284;CBDivE_006501;SCHEMBL916927;4-Phthalimidomethylbenzoic acid;CHEMBL405956;NIHMCLGGARGAHJ-UHFFFAOYSA-N;CJA59841;MFCD00553451;STK354946;AKOS000121971;SB64429;SS-3677;CS-0212866;EN300-00146;SJ000141171;AE-641/05014003;Z54581528;4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoicacid;4-[(1,3-dioxo-1,3-dihydro-isoindol-2-yl)methyl]benzoic acid;Benzoic acid, 4-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-

Chemical Property of 4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 281.06880783
• Heavy Atom Count: 21
• Complexity: 429

Purity/Quality:

99% ^*data from raw suppliers

4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)C(=O)O

Technology Process of 4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid

There total 7 articles about 4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic 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: 97.0%

tert-butyl 4-((1,3-dioxoisoindolin-2-yl)methyl)benzoate → 4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid (227598-41-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane;

Reference yield: 96.0%

p-aminomethylbenzoic acid (56-91-7) + benzene-1,2-dicarboxylic acid (88-99-3,73607-73-5) → 4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid (227598-41-6)

Guidance literature:

In acetonitrile; at 180 ℃; for 0.5h; Reagent/catalyst; Temperature; Inert atmosphere; Sealed tube; Microwave irradiation;

DOI:10.1002/ejoc.201300952

Reference yield: 87.0%

p-aminomethylbenzoic acid (56-91-7) + N-ethoxycarbonylphthalimide (22509-74-6) → 4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid (227598-41-6)

Guidance literature:

With sodium carbonate; In water; at 25 ℃; for 3h;

upstream raw materials:

p-aminomethylbenzoic acid

phthalic anhydride

6-(5-nitro-1,3-dioxoisoindol-2-yl)-N-hydroxyhexanamide

benzene-1,2-dicarboxylic acid

Downstream raw materials:

2-(4-iodobenzyl)-isoindoline-1,3-dione

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