Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate

Base Information

• Chemical Name: Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate
• CAS No.: 13855-80-6
• Molecular Formula: C14H13NO5
• Molecular Weight: 275.261
• DSSTox Substance ID: DTXSID90930145
• Wikidata: Q82905358
• Mol file: 13855-80-6.mol

Synonyms:13855-80-6;ETHYL 4-(1,3-DIOXOISOINDOLIN-2-YL)-3-OXOBUTANOATE;ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate;ethyl 4-phthalimidoacetoacetate;ethyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxobutanoate;Ethyl4-(1,3-dioxoisoindolin-2-yl)-3-oxobutanoate;ethyl-4-(phthalimido)-3-oxobutanoate;AR3029;Oprea1_296193;SCHEMBL1989875;DTXSID90930145;CWDUXGINCDZFAQ-UHFFFAOYSA-N;Ethyl 1,3-dihydro-beta,1,3-trioxo-2H-isoindole-2-butanoate;MFCD01926123;STK675961;2H-Isoindole-2-butanoic acid, 1,3-dihydro-beta,1,3-trioxo-, ethyl ester;AKOS005594225;phthalimidoacetoacetic acid ethyl ester;SB64367;AS-45508;CS-0172349;gamma-phthalimidoacetoacetic acid ethyl ester;EN300-131667;A908170;SR-01000526770;A1-07914;SR-01000526770-1;Z54790647;ethyl 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-oxobutanoate

Chemical Property of Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 425.274°C at 760 mmHg
• Flash Point: 210.999°C
• PSA: 80.75000
• Density: 1.331g/cm³
• LogP: 0.74280
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 275.07937252
• Heavy Atom Count: 20
• Complexity: 421

Purity/Quality:

97% ^*data from raw suppliers

4-PhthalimidoacetoaceticAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)CN1C(=O)C2=CC=CC=C2C1=O
• Uses: 4-Phthalimidoacetoacetic Acid Ethyl Ester is an intermediate in the synthesis of 5-Aminolevulinic Acid-3-13C Hydrochloride which is a naturally occurring amino acid; precursor of tetrapyrroles in the biosynthesis of chlorophyll and heme. Antineoplastic (photosensitizer).

Technology Process of Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate

There total 10 articles about Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate 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: 85.0%

cycl-isopropylidene malonate (2033-24-1) + ethanol (64-17-5) + N-phthaloylglycine (4702-13-0) → ethyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxobutanoate (13855-80-6)

Guidance literature:

cycl-isopropylidene malonate; N-phthaloylglycine; With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃; for 16h;

ethanol; at 70 ℃; for 4h;

Reference yield: 78.0%

ethanol (64-17-5) + 2-[2-(2,2-Dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidene)-2-hydroxy-ethyl]-isoindole-1,3-dione (82961-75-9) → ethyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxobutanoate (13855-80-6)

Guidance literature:

In benzene; for 4h; Heating;

DOI:10.1016/S0960-894X(99)00449-7

Reference yield:

hydrogen ethyl malonate (1071-46-1) + N-phthaloylglycine (4702-13-0) → ethyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxobutanoate (13855-80-6)

Guidance literature:

N-phthaloylglycine; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 10h;

hydrogen ethyl malonate; With triethylamine; magnesium chloride; In tetrahydrofuran; at 0 - 20 ℃; for 17h; Inert atmosphere;

DOI:10.1055/s-0040-1707897

upstream raw materials:

N-phthaloylglycine chloride

sodium diethylmalonate

hydrogen ethyl malonate

Phthalimidoacetic acid imidazolide

Downstream raw materials:

ethyl 2-diazo-3-oxo-4-(N-phthalimido)-butanoate

2,3-dihydrophthalazine-1,4-dione

[2,4-Bis-benzyloxy-7,8-dihydro-5H-pteridin-(6E)-ylidene]-(6-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid ethyl ester

[2,4-Bis-benzyloxy-7,8-dihydro-5H-pteridin-(6E)-ylidene]-(6-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid 2-methylsulfanyl-ethyl ester

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