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Substance Name: Caffeine, hydrochloride
RN: 5892-18-2
InChIKey: VDHPYBVMFNLZQG-UHFFFAOYSA-N

Molecular Formula

  • C8-H10-N4-O2.Cl-H

Molecular Weight

  • 230.654
 
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Names and Synonyms

Synonym

  • EINECS 227-570-5

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrochloride (9CI)
  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
  • Caffeine monohydrochloride (8CI)
  • Caffeine, hydrochloride

Registry Numbers

CAS Registry Number

  • 5892-18-2

System Generated Number

  • 0005892182

Molecular Formulas

Molecular Formula

  • C8-H10-N4-O2.Cl-H

Molecular Formula Fragments

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

Structure Descriptors

InChI

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

InChIKey

VDHPYBVMFNLZQG-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 260mg/kg (260mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 197, Pg. 193, 1941.