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Substance Name: 8-Benzylcaffeine
RN: 5426-88-0
UNII: H0O8QGM8ZC
InChIKey: YWCYMEPBJYACMO-UHFFFAOYSA-N

Molecular Formula

  • C15-H16-N4-O2

Molecular Weight

  • 284.317
 
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Names and Synonyms

Name of Substance

  • 8-Benzylcaffeine

Synonyms

  • 4-26-00-02535 (Beilstein Handbook Reference)
  • 8-Benzyl-caffeine
  • BRN 0298246
  • NSC 14396
  • UNII-H0O8QGM8ZC

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-(phenylmethyl)- (9CI)
  • Caffeine, 8-benzyl-

Registry Numbers

CAS Registry Number

  • 5426-88-0

FDA UNII

  • H0O8QGM8ZC

System Generated Number

  • 0005426880

Structure Descriptors

InChI

1S/C15H16N4O2/c1-17-11(9-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3

InChIKey

YWCYMEPBJYACMO-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n1)Cc1ccccc1)c(n(C)c(n2C)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04361,
rat LD50 intraperitoneal 200mg/kg (200mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 43, Pg. 152, 1954.