Pyrithiamine hydrobromide

CAT: 0024-sc-236525ASize: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-236525ASize:5 mg

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CAS Number

534-64-5

Chemical Information

Pyrithiamine bromide hydrobromide

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

CAS Number	534-64-5
PubChem CID	10802
IUPAC Name	2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide
Molecular Formula	C14H20Br2N4O
Molecular Weight	420.14
Topological Polar Surface Area	75.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	276

SMILES

CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.Br.[Br-]

InChI

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

Chemical Structure

2D Structure

CAS: 534-64-5

CID: 10802

Formula: C14H20Br2N4O

MW: 420.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	420.14
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	419.99834
Monoisotopic Mass	418.00039
Topological Polar Surface Area	75.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	276
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Catalog	Name
sc-357339	Diphenylguanidine hydrobromide
sc-234678	Diethylamine hydrobromide
sc-284938	Acid Hydrobromide
sc-300905	Lappaconitine hydrobromide
sc-295169	Hyoscyamine Hydrobromide
sc-204716B	Dextromethorphan Hydrobromide
sc-353187A	Cyclopropylmethanamine hydrobromide
sc-295158A	Homatropine Hydrobromide
sc-212909	(+/-) -Salsolinol, Hydrobromide
sc-268805	Cyclohexylamine hydrobromide

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