Caffeine, 8-benzyl-

Base Information

• Chemical Name: Caffeine, 8-benzyl-
• CAS No.: 5426-88-0
• Molecular Formula: C15H16N4O2
• Molecular Weight: 284.318
• NSC Number: 14396
• UNII: H0O8QGM8ZC
• DSSTox Substance ID: DTXSID50202618
• Nikkaji Number: J42.943K
• Wikidata: Q27210378
• ChEMBL ID: CHEMBL483661

Synonyms:CAFFEINE, 8-BENZYL-;8-Benzylcaffeine;8-Benzyl-caffeine;NSC 14396;H0O8QGM8ZC;5426-88-0;BRN 0298246;MLS000737468;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-(phenylmethyl)-;NSC-14396;4-26-00-02535 (Beilstein Handbook Reference);1,3,7-Trimethyl-8-(phenylmethyl)purine-2,6-dione;NSC14396;UNII-H0O8QGM8ZC;Oprea1_300507;CHEMBL483661;SCHEMBL3099603;DTXSID50202618;CHEBI:121806;HMS2856D22;NCGC00246743-01;LS-48569;SMR000528153;Q27210378;1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-8-(phenylmethyl)-;1H-Purine-2,6-dione, 3,7-dihydro-1,3, 7-trimethyl-8- (phenylmethyl)-;3,7-DIHYDRO-1,3,7-TRIMETHYL-8-(PHENYLMETHYL)-1H-PURINE-2,6-DIONE

Chemical Property of Caffeine, 8-benzyl-

Chemical Property:

• Vapor Pressure: 9.29E-11mmHg at 25°C
• Boiling Point: 516.1°Cat760mmHg
• Flash Point: 265.9°C
• Density: 1.3g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 284.12732577
• Heavy Atom Count: 21
• Complexity: 435

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3

Technology Process of Caffeine, 8-benzyl-

There total 9 articles about Caffeine, 8-benzyl- 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: 17.0%

(E)-1,2-diphenyl-ethene (103-30-0) + 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) → 1,3,7-trimethyl-8-phenylxanthine (6439-88-9) + 8-Benzyl-3,7-dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (5426-88-0) + 1,3-Dimethyl-5,6-diphenylpyrido<2,3-d>pyrimidin-2,4(1H,3H)-dion (74752-29-7) + (E)-8-Benzyliden-3,7,8,9-tetrahydro-1,3,7-trimethyl-9-phenyl-1H-purin-2,6-dion (74744-24-4) + (1S,6S,10S)-2,4,7-Trimethyl-10,11-diphenyl-2,4,7,9-tetraaza-tricyclo[4.3.2.01,6]undec-8-ene-3,5-dione + (1S,6S,10R)-2,4,7-Trimethyl-10,11-diphenyl-2,4,7,9-tetraaza-tricyclo[4.3.2.01,6]undec-8-ene-3,5-dione

Guidance literature:

In dichloromethane; for 96h; Product distribution; Irradiation;

Reference yield: 11.0%

(E)-1,2-diphenyl-ethene (103-30-0) + 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) → 1,3,7-trimethyl-8-phenylxanthine (6439-88-9) + 8-Benzyl-3,7-dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (5426-88-0) + (E)-8-Benzyliden-3,7,8,9-tetrahydro-1,3,7-trimethyl-9-phenyl-1H-purin-2,6-dion (74744-24-4) + (1S,6S,10S)-2,4,7-Trimethyl-10,11-diphenyl-2,4,7,9-tetraaza-tricyclo[4.3.2.01,6]undec-8-ene-3,5-dione

Guidance literature:

In dichloromethane; for 96h; Further byproducts given; Irradiation;

Reference yield: 10.5%

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) + trans,trans-1,4-Diphenyl-1,3-butadiene (886-65-7,538-81-8) → 8-Benzyl-3,7-dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (5426-88-0) + 3,4,5,7-Tetrahydro-1,3,7-trimethyl-10-syn-phenyl-11-anti-(trans-2-phenylethenyl)-4,5-ethano-1H-purin-2,6-dion (79246-59-6) + 3,4,5,7-Tetrahydro-1,3,7-trimethyl-11-syn-phenyl-10-anti-(trans-2-phenylethenyl)-4,5-ethano-1H-purin-2,6-dion (79246-60-9) + <5aR-(5aα,6β,9β,10α)>-5,5a,6,9-Tetrahydro-1,3,5-trimethyl-6,9-diphenylpyrido<1,2-e>purin-2,4(1H,3H)-dion (79246-61-0)

Guidance literature:

In dichloromethane; for 72h; Irradiation;

upstream raw materials:

8-benzyltheophylline

dimethyl sulfate

(E)-1,2-diphenyl-ethene

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

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