CAFFEINE, 8-BENZYL-

Modify Date: 2024-01-12 12:50:16

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

 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

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
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

Benzeneacetamid...

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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

CAS#:58-08-2

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

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

CAS#:886-65-7

~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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