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Substance Name: Caffeine, monohydrobromide
RN: 5743-18-0
InChIKey: XXSSHQCOBPQFOL-UHFFFAOYSA-N

Molecular Formula

  • C8-H10-N4-O2.Br-H

Molecular Weight

  • 275.105
 
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Names and Synonyms

Synonyms

  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, monohydrobromide
  • Caffeine bromide
  • Caffeine hydrobromide
  • EINECS 227-258-9

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrobromide (9CI)
  • Caffeine hydrobromide
  • Caffeine, monohydrobromide

Registry Numbers

CAS Registry Number

  • 5743-18-0

System Generated Number

  • 0005743180

Molecular Formulas

Molecular Formula

  • C8-H10-N4-O2.Br-H

Molecular Formula Fragments

  • Br-H
  • C8-H10-N4-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C8H10N4O2.BrH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H

InChIKey

XXSSHQCOBPQFOL-UHFFFAOYSA-N

Smiles

c12c(n(c(=O)n(c1=O)C)C)N=C[N+]2C.[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LDLo intravenous 100mg/kg (100mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
rabbit LDLo oral 400mg/kg (400mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
rabbit LDLo subcutaneous 150mg/kg (150mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.