Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester

Base Information

• Chemical Name: Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester
• CAS No.: 17394-77-3
• Molecular Formula: C15H17 N O6
• Molecular Weight: 307.303
• Hs Code.: 2932999099
• European Community (EC) Number: 241-421-1
• NSC Number: 332161
• UNII: T257FST6S5
• DSSTox Substance ID: DTXSID7066194
• Nikkaji Number: J25.383I
• Mol file: 17394-77-3.mol

Synonyms:17394-77-3;Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester;Diethyl 3,4-methylenedioxyphenylaminomethylenemalonate;diethyl 2-[(1,3-benzodioxol-5-ylamino)methylidene]propanedioate;C15H17NO6;DIETHYL [[3,4-(METHYLENEDIOXY)ANILINO]METHYLENE]MALONATE;EINECS 241-421-1;NSC 332161;NSC-332161;DIETHYL 2-((BENZO[3,4-D]1,3-DIOXOLAN-5-YLAMINO)METHYLENE)PROPANE-1,3-DIOATE;1,3-diethyl 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedioate;Propanedioic acid, ((1,3-benzodioxol-5-ylamino)methylene)-, diethyl ester;Propanedioic acid, 2-((1,3-benzodioxol-5-ylamino)methylene)-, 1,3-diethyl ester;Diethyl ((3,4-(methylenedioxy)anilino)methylene)malonate;Malonic acid, ((3,4-(methylenedioxy)anilino)methylene)-, diethyl ester;Malonic acid, [[3,4-(methylenedioxy)anilino]methylene]-, diethyl ester;Diethyl 2-[(1,3-benzodioxol-5-ylamino)methylene]malonate;CBMicro_045303;T257FST6S5;DTXSID7066194;SCHEMBL13915630;MFCD00111155;NSC332161;STK082774;AKOS003230399;CCG-234833;BIM-0045294.P001;CS-0320823;6J-043;SR-01000227389;SR-01000227389-1;Diethyl[[3,4-(methylenedioxy)anilino]methylene]malonate;diethyl [(1,3-benzodioxol-5-ylamino)methylidene]propanedioate;Diethyl 2-((benzo[d][1,3]dioxol-5-ylamino)methylene)malonate;Diethyl 2-[(1,3-benzodioxol-5-ylamino)methylene]malonate #;1,3-Diethyl 2-[(1,3-benzodioxol-5-ylamino)methylene]propanedioate;2-(Benzo[1,3]dioxol-5-ylaminomethylene)-malonic acid diethyl ester;2-[(1,3-Benzodioxol-5-yl)aminomethylene]malonic acid diethyl ester;Ethyl .alpha.-carbethoxy-.beta.-[3,4-methylenedioxyanilino]acrylate;Malonic acid,3-benzodioxol-5-ylamino)methylene]-, diethyl ester;Malonic acid,4-(methylenedioxy)anilino]methylene]-, diethyl ester;Propanedioic acid,3-benzodioxol-5-ylamino)methylene]-, diethyl ester;1,3-diethyl2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedioate;Malonic acid, ((1,3-benzodioxol-5-ylamino)methylene)-, diethyl ester;Propanedioic acid, ((1,3-benzodioxol-5-ylamino)methylene)-, diethylester

Chemical Property of Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester

Chemical Property:

• Vapor Pressure: 5.22E-06mmHg at 25°C
• Boiling Point: 381°Cat760mmHg
• Flash Point: 184.2°C
• PSA: 83.09000
• Density: 1.302g/cm³
• LogP: 1.91030
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 307.10558726
• Heavy Atom Count: 22
• Complexity: 416

Purity/Quality:

99% ^*data from raw suppliers

DIETHYL-2-[(1,3-BENZODIOXOL-5-YLAMINO)METHYLENE]MALONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=CNC1=CC2=C(C=C1)OCO2)C(=O)OCC

Technology Process of Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester

There total 3 articles about Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester 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: 100.0%

benzo[1,3]dioxolo-5-ylamine (14268-66-7) + diethyl 2-ethoxymethylenemalonate (87-13-8) → diethyl [[3,4-(methylenedioxy)phenylamino]methylene]malonate (17394-77-3)

Guidance literature:

In ethanol; at 90 ℃; for 18h;

DOI:10.1016/j.ejmech.2019.06.076

Reference yield:

diethyl malonate (105-53-3) → diethyl [[3,4-(methylenedioxy)phenylamino]methylene]malonate (17394-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic anhydride; zinc(II) chloride / 4 h / Reflux

2: benzene / 3 h / Reflux

With acetic anhydride; zinc(II) chloride; In benzene;

DOI:10.1002/cmdc.202000002 DOI:10.1016/j.bioorg.2020.103837

Reference yield:

→ diethyl [[3,4-(methylenedioxy)phenylamino]methylene]malonate (17394-77-3)

Guidance literature:

entspr. Anilin, entspr. Malonester;

upstream raw materials:

benzo[1,3]dioxolo-5-ylamine

diethyl 2-ethoxymethylenemalonate

diethyl malonate

Downstream raw materials:

N-(6,7-methylenedioxyquinolin-4-yl)-N-[2-(N,N-diethylamino)ethyl]-2-iodo-4,5-dimethoxybenzamide

N-(6,7-methylenedioxyquinolin-4-yl)-N-(2-N,N-dimethylaminoethyl)-2-iodo-4,5-dimethoxybenzamide

N-(6,7-methylenedioxyquinolin-4-yl)-N-[2-(t-butyldimethylsilanyloxy)ethyl]-2-iodo-4,5-dimethoxybenzamide

3-ethoxycarbonyl-6,7-methylenedioxy-4-quinolone

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