CAFFEINE, 8-BENZYL-

Modify Date: 2025-09-10 03:59:33

CAFFEINE, 8-BENZYL- Structure
CAFFEINE, 8-BENZYL- structure
 Common Name CAFFEINE, 8-BENZYL-
CAS Number 5426-88-0 Molecular Weight 284.31300
Density 1.3g/cm3 Boiling Point 516.1ºC at 760 mmHg
Molecular Formula C15H16N4O2 Melting Point N/A
MSDS N/A Flash Point 265.9ºC

 Names

Name 8-benzyl-1,3,7-trimethylpurine-2,6-dione
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.3g/cm3
Boiling Point 516.1ºC at 760 mmHg
Molecular Formula C15H16N4O2
Molecular Weight 284.31300
Flash Point 265.9ºC
Exact Mass 284.12700
PSA 61.82000
LogP 0.56150
Index of Refraction 1.657
InChIKey YWCYMEPBJYACMO-UHFFFAOYSA-N
SMILES Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EV6490000
CHEMICAL NAME :
Caffeine, 8-benzyl-
CAS REGISTRY NUMBER :
5426-88-0
BEILSTEIN REFERENCE NO. :
0298246
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C15-H16-N4-O2
MOLECULAR WEIGHT :
284.35
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ B1 C1R& F1 H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 43,152,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04361

 Safety Information

HS Code 2933990090

 Synthetic Route

8-benzyltheophylline structure

8-benzyltheophylline

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methyl iodide structure

methyl iodide

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~%

CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#:5426-88-0

Literature: Pretorius, Judey; Malan, Sarel F.; Castagnoli Jr., Neal; Bergh, Jacobus J.; Petzer, Jacobus P. Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 18 p. 8676 - 8684
Caffeine structure

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Benzene,1,1'-(1,3-butadiene-1,4-diyl)bis- structure

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CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

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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 structure

3,4,5,7-Tetrahy...

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Detail
Literature: Kaupp, Gerd; Grueter, Heinz-Willi Chemische Berichte, 1981 , vol. 114, # 8 p. 2844 - 2858
8-benzyltheophylline structure

8-benzyltheophylline

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Dimethyl sulfate structure

Dimethyl sulfate

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~%

CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#:5426-88-0

Literature: Kostolansky et al. Chemicke Zvesti, 1956 , vol. 10, p. 96,106 Chem.Abstr., 1956 , p. 13 947 Full Text Show Details Hager et al. Journal of the American Pharmaceutical Association (1912-1977), 1954 , vol. 43, p. 152,154
diphenylethylene structure

diphenylethylene

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Caffeine structure

Caffeine

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~4%

1,3,7-trimethyl-8-phenylpurine-2,6-dione structure

1,3,7-trimethyl...

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CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#:5426-88-0

Detail
Literature: Kaupp, Gerd; Grueter, Heinz-Willi Angewandte Chemie, 1980 , vol. 92, # 9 p. 735 - 737
diazomethane structure

diazomethane

CAS#:186581-53-3

~%

CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#:5426-88-0

Literature: Cook; Thomas Journal of the Chemical Society, 1950 , p. 1884,1886
Benzeneacetamide,N-(6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)- structure

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CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#:5426-88-0

Literature: Kostolansky et al. Chemicke Zvesti, 1956 , vol. 10, p. 96,106 Chem.Abstr., 1956 , p. 13 947
Caffeine structure

Caffeine

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Benzene,1,1'-(1,3-butadiene-1,4-diyl)bis- structure

Benzene,1,1'-(1...

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~15%

CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#: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 structure

3,4,5,7-Tetrahy...

CAS#:79246-59-6

Detail
Literature: Kaupp, Gerd; Grueter, Heinz-Willi Chemische Berichte, 1981 , vol. 114, # 8 p. 2844 - 2858
diphenylethylene structure

diphenylethylene

CAS#:103-30-0

Caffeine structure

Caffeine

CAS#:58-08-2

~4%

1,3,7-trimethyl-8-phenylpurine-2,6-dione structure

1,3,7-trimethyl...

CAS#:6439-88-9

CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#:5426-88-0

Detail
Literature: Kaupp, Gerd; Grueter, Heinz-Willi Angewandte Chemie, 1980 , vol. 92, # 9 p. 735 - 737
diphenylethylene structure

diphenylethylene

CAS#:103-30-0

Caffeine structure

Caffeine

CAS#:58-08-2

~%

1,3,7-trimethyl-8-phenylpurine-2,6-dione structure

1,3,7-trimethyl...

CAS#:6439-88-9

CAFFEINE, 8-BENZYL- Structure

CAFFEINE, 8-BENZYL-

CAS#:5426-88-0

Detail
Literature: Kaupp, Gerd; Grueter, Heinz-Willi Chemische Berichte, 1981 , vol. 114, # 8 p. 2844 - 2858

 Customs

HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 Synonyms

8-Benzyl-3,7-dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
8-Benzyl-1,3,7-trimethyl-3,7-dihydro-purin-2,6-dion
8-benzyl-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
8-Benzyl-caffeine
CAFFEINE,8-BENZYL
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