2,4-Bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid

Base Information

• Chemical Name: 2,4-Bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
• CAS No.: 88755-39-9
• Molecular Formula: C₁₈H₁₄O₇
• Molecular Weight: 342.305
• NSC Number: 627512,162496
• DSSTox Substance ID: DTXSID40864143
• ChEMBL ID: CHEMBL2000337
• Mol file: 88755-39-9.mol

Synonyms:2,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid;88755-39-9;RUNX1/ETO tetramerization-IN-1;CHEMBL2000337;NSC162496;NHR2 tetramer inhibitor 7.44;SCHEMBL16211954;DTXSID40864143;GLXC-27020;BDBM50392853;2,3]dioxol-5-yl)-4-oxobutanoic acid;NSC-162496;HY-151411;CS-0611487;FT-0627100;A937131;Butanoic acid,4-bis[1,3-benzodioxol-5-yl]-4-oxo-;2,4-BIS(2H-1,3-BENZODIOXOL-5-YL)-4-OXOBUTANOIC ACID

Chemical Property of 2,4-Bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 3.52E-15mmHg at 25°C
• Boiling Point: 598.6°Cat760mmHg
• Flash Point: 223.2°C
• Density: 1.472g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 342.07395278
• Heavy Atom Count: 25
• Complexity: 522

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(CC(=O)C3=CC4=C(C=C3)OCO4)C(=O)O

Technology Process of 2,4-Bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid

There total 2 articles about 2,4-Bis(1,3-benzodioxol-5-yl)-4-oxobutanoic 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:

2,4-bis(3,4-methylenedioxyphenyl)-4-oxobutyronitrile (88755-23-1) → 2,4-bis(3,4-methylenedioxyphenyl)-4-oxobutyric acid (88755-39-9)

Guidance literature:

With sodium hydroxide; In ethanol; for 10h; Heating;

DOI:10.1248/cpb.31.3039

Reference yield:

→ 2,4-bis(3,4-methylenedioxyphenyl)-4-oxobutyric acid (88755-39-9)

Guidance literature:

α,γ-Bis-(3,4-methylendioxy-phenyl)-γ-oxo-butyramid, wss. ethanol.NaOH;

DOI:10.1016/S0040-4020(01)92183-0

Reference yield:

2,4-bis(3,4-methylenedioxyphenyl)-4-oxobutyric acid (88755-39-9) → 6,7-methylenedioxy-2-(3,4-methylenedioxyphenyl)-3,4-dihydronaphthalen-1(2H)-one (88775-69-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 3.16 g / hydrogen / PdCl₂ aq./Norit / acetic acid / Ambient temperature

2: 3.86 g / POCl₃ / CHCl₃ / 4.2 h / Heating

With hydrogen; trichlorophosphate; pyrographite; palladium dichloride; In chloroform; acetic acid;

DOI:10.1248/cpb.31.3039

upstream raw materials:

2,4-bis(3,4-methylenedioxyphenyl)-4-oxobutyronitrile

Downstream raw materials:

6,7-methylenedioxy-2-(3,4-methylenedioxyphenyl)-3,4-dihydronaphthalen-1(2H)-one