Benzenebutanoic acid, phenylmethyl ester

Base Information

Chemical Name:Benzenebutanoic acid, phenylmethyl ester
CAS No.:77100-93-7
Molecular Formula:C17H18O2
Molecular Weight:254.329
Hs Code.:
DSSTox Substance ID:DTXSID10474814
Nikkaji Number:J1.810.231E
Wikidata:Q82304944

Synonyms:Benzyl 4-phenylbutanoate;Benzenebutanoic acid, phenylmethyl ester;77100-93-7;Benzenebutyric acid benzyl ester;SCHEMBL14368556;DTXSID10474814;AKOS017217455

Suppliers and Price of Benzenebutanoic acid, phenylmethyl ester

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

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Chemical Property of Benzenebutanoic acid, phenylmethyl ester

Chemical Property:

PSA：26.30000
LogP:3.75270
XLogP3:3.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:254.130679813
Heavy Atom Count:19
Complexity:250

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC=C(C=C1)CCCC(=O)OCC2=CC=CC=C2
Uses Benzyl 4-Phenylbutanoate is an intermediate in the synthesis of Namino-{3-[(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-propionyl} Ibrutinib (A619015), which is an impurity of Ibrutinib (I124970), a highly selective Bruton’s tyrosine kinase (Btk) irreversible inhibitor.

Technology Process of Benzenebutanoic acid, phenylmethyl ester

There total 20 articles about Benzenebutanoic acid, phenylmethyl 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%

: 1821-12-1
4-Phenylbutyric acid

: 100-51-6,185532-71-2
benzyl alcohol

: 77100-93-7
benzyl 4-phenylbutanoate

Guidance literature:: With [Cl(C₆F₁₃C₂H₄)2SnOSn(C₂H₄C₆F₁₃)2Cl]2; In various solvent(s); at 150 ℃; for 10h;
DOI:10.1002/1521-3773(20021104)41:21<4112::AID-ANIE4112>3.0.CO;2-Y

Reference yield: 89.0%

: 100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6
styrene

: 52267-51-3
benzyl diazoacetate

: 77100-93-7
benzyl 4-phenylbutanoate

Guidance literature:: With tris(bipyridine)ruthenium(II) dichloride hexahydrate; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; para-thiocresol; In dichloromethane; at 25 ℃; for 12h; Inert atmosphere; Irradiation;
DOI:10.1021/jacs.0c05183