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Substance Name: Pyrithiamine
RN: 534-64-5
UNII: 5JB3029BJ7
InChIKey: DMVBWVASDWGFNH-UHFFFAOYSA-M

Note

  • A thiamine antagonist due to its inhibition of thiamine pyrophosphorylation. It is used to produce thiamine deficiency.

Molecular Formula

  • C14-H19-N4-O.Br-H.Br

Molecular Weight

  • 420.147
 

Classification Codes

  • Antimetabolites
  • Noxae
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Names and Synonyms

Name of Substance

  • Pyrithiamine

MeSH Heading

  • Pyrithiamine

Synonyms

  • EINECS 208-604-8
  • NSC 400971
  • Pyrithiamin
  • Pyrithiamine
  • Pyrithiamine bromide hydrobromide
  • Pyrithiamine hydrobromide
  • UNII-5JB3029BJ7

Systematic Names

  • 1-(4-Ammonio-2-methylpyrimidin-5-yl)-3-(2-hydroxyethyl)-2-methylpyridinium dibromide
  • 2-Picolinium, 1-((4-amino-2-methyl-5-pyrimidinyl)methyl)-3-(2-hydroxyethyl)-,bromide, monohydrobromide (8CI)
  • Pyridinium, 1-((4-amino-2-methyl-5-pyrimidinyl)methyl)-3-(2-hydroxyethyl)-2-methyl-, bromide, monohydrobromide

Registry Numbers

CAS Registry Number

  • 534-64-5

FDA UNII

  • 5JB3029BJ7

System Generated Number

  • 0000534645

Molecular Formulas

Molecular Formula

  • C14-H19-N4-O.Br-H.Br

Molecular Formula Fragments

  • Br
  • Br-H
  • C14-H19-N4-O
  • COMPONENT

Structure Descriptors

InChI

1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1

InChIKey

DMVBWVASDWGFNH-UHFFFAOYSA-M

Smiles

Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO.Br.[Br-]

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -3.910 (none)   EST
Atmospheric OH Rate Constant 1.88E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.