Ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

Base Information

• Chemical Name: Ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
• CAS No.: 868224-64-0
• Molecular Formula: C₂₄H₂₄N₂O₇
• Molecular Weight: 452.464
• DSSTox Substance ID: DTXSID90399071
• Wikidata: Q27088800
• Pharos Ligand ID: 9384HA1YYNTK
• ChEMBL ID: CHEMBL259067
• Mol file: 868224-64-0.mol

Synonyms:SID 7969543;868224-64-0;SID7969543;ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate;Ethyl 2-[[2-[2-[(2,3-Dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]-1,2-dihydro-1-oxo-5-isoquinolinyl]oxy]propanoate;ETHYL 2-[[2-[2-[(2,3-DIHYDRO-BENZO[B][1,4]DIOXINE-6-YL)AMINO]-2-OXOETHYL]-1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL]OXY]PROPANOATE;ethyl 2-((2-(2-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)-2-oxoethyl)-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy)propanoate;SMR000017938;SID-7969543;ML019;isoquinolinone scaffold, 2;D0AJ5G;2-[2-[(2,3-DIHYDROBENZO[1,4]DIOXIN-6-YLCARBAMOYL)METHYL]-1-OXO-1,2-DIHYDROISOQUINOLIN-5-YLOXY]PROPIONIC ACID ETHYL ESTER;MLS000103673;MLS002152840;MLS006011674;CHEMBL259067;GTPL5423;BDBM28638;CHEBI:91707;cid_4076092;DTXSID90399071;KWMBIIQCLUIHDI-UHFFFAOYSA-N;HMS1654L06;HMS2246E14;HMS3263G15;HMS3413N10;HMS3677N10;Tox21_500997;AKOS024457632;LP00997;SDCCGSBI-0633774.P001;NCGC00081778-02;NCGC00081778-03;NCGC00081778-04;NCGC00261682-01;MS-28223;HY-107404;CS-0028417;SID7969543, >=98% (HPLC), solid;SR-01000622833-4;Q27088800;F1808-0160;ethyl 2-({2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)methyl]-1-oxo-1,2-dihydroisoquinolin-5-yl}oxy)propanoate;ethyl 2-[(2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate

Chemical Property of Ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

Chemical Property:

• PSA: 105.09000
• LogP: 2.81480
• Storage Temp.: Store at +4°C
• Solubility.: DMSO: >10mg/mL
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 452.15835111
• Heavy Atom Count: 33
• Complexity: 757

Purity/Quality:

97% ^*data from raw suppliers

SID7969543 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCCO4
• Uses: SID 7969543 is a selective SF-1 inhibitor.

Technology Process of Ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

There total 6 articles about Ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate 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:

ethyl 2-hydroxypropionate (97-64-3,2676-33-7) → ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-7-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (868224-64-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / 0 °C

1.2: 16 h / 0 - 20 °C

2.1: acetonitrile / 16 h / 20 °C

3.1: dihydrogen peroxide; urea / tetrahydrofuran

With di-isopropyl azodicarboxylate; dihydrogen peroxide; triphenylphosphine; urea; In tetrahydrofuran; acetonitrile; 1.1: |Mitsunobu Displacement / 1.2: |Mitsunobu Displacement;

DOI:10.1002/cmdc.202100653

Reference yield:

C24H25N2O6(1+)*Br(1-) → ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-7-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (868224-64-0)

Guidance literature:

With dihydrogen peroxide; urea; In tetrahydrofuran;

DOI:10.1002/cmdc.202100653

Reference yield:

6-amino-3,4-benzodioxane (22013-33-8) → ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-7-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (868224-64-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 1,4-dioxane / 16 h / 0 - 20 °C

2: acetonitrile / 16 h / 20 °C

3: dihydrogen peroxide; urea / tetrahydrofuran

With dihydrogen peroxide; urea; In tetrahydrofuran; 1,4-dioxane; acetonitrile;

DOI:10.1002/cmdc.202100653

upstream raw materials:

C₁₆H₁₇NO₆

6-amino-3,4-benzodioxane

ethyl 2-hydroxypropionate

2-bromo-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide

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