1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic acid

Base Information

• Chemical Name: 1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic acid
• CAS No.: 68204-74-0
• Molecular Formula: C₁₆H₁₂O₄
• Molecular Weight: 268.269
• DSSTox Substance ID: DTXSID80372939
• Nikkaji Number: J1.206.892A
• Mol file: 68204-74-0.mol

Synonyms:68204-74-0;1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic acid;1-Oxo-3-phenylisochroman-4-carboxylic acid;1-oxo-3-phenyl-3,4-dihydroisochromene-4-carboxylic acid;1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-4-carboxylic acid;SCHEMBL6530948;DTXSID80372939;MFCD01845966;AKOS004901941;1-Oxo-3-phenylisochroman-4-carboxylicacid;FT-0680662;3-phenyl-3,4-dihydroisocoumarin-4-carboxylic acid;8R-0323;J-505044;1-OXO-3-PHENYL-3,4-DIHYDRO-1H-ISOCHROMENE-4-CARBOXYLICACID

Chemical Property of 1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic acid

Chemical Property:

• Melting Point: 185-187oC
• PSA: 63.60000
• LogP: 2.76650
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 268.07355886
• Heavy Atom Count: 20
• Complexity: 386

Purity/Quality:

97% ^*data from raw suppliers

1-Oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2C(C3=CC=CC=C3C(=O)O2)C(=O)O

Technology Process of 1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic acid

There total 10 articles about 1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic 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: 61.0%

benzaldehyde (100-52-7) + homophthalic anhydride (703-59-3) → trans-(+/-)-3-phenyl-3,4-dihydroisocoumarin-4-carboxylic acid (68204-74-0,70647-62-0,90959-08-3) + cis-(+/-)-3-phenyl-3,4-dihydroisocoumarin-4-carboxylic acid

Guidance literature:

With dmap; In chloroform; at 20 ℃; for 2h;

DOI:10.1016/j.tet.2004.01.040

Reference yield:

benzaldehyde (100-52-7) + homophthalic anhydride (703-59-3) → (3S,4R)-1-Oxo-3-phenyl-isochroman-4-carboxylic acid (68204-74-0,70647-62-0,90959-08-3) + C16H12O4 (1370021-81-0) + C16H12O4 (1370021-84-3)

Guidance literature:

With 3-[3,5-bis(trifluoromethyl)phenylamino]-4-[(S)-[6-methoxy-2-phenylquinolin-4-yl][(2S,4S,8R)-8-vinylquinuclidin-2-yl]methylamino]cyclobut-3-ene-1,2-dione; In tert-butyl methyl ether; at 23 ℃; for 18h; optical yield given as %ee; enantioselective reaction;

DOI:10.1021/ol300453s

Reference yield:

Homophthalic acid (89-51-0) → trans-(+/-)-3-phenyl-3,4-dihydroisocoumarin-4-carboxylic acid (68204-74-0,70647-62-0,90959-08-3) + cis-(+/-)-3-phenyl-3,4-dihydroisocoumarin-4-carboxylic acid

Guidance literature:

Multi-step reaction with 2 steps

1: acetic anhydride / 2 h / 80 °C

2: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 19 h / 20 °C

With acetic anhydride; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran;

DOI:10.1021/ol300453s

upstream raw materials:

Homophthalic acid

benzaldehyde

homophthalic anhydride

Downstream raw materials:

trans-4-methoxycarbonyl-3-phenyl-3,4-dihydroisocoumarin

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