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Ethyl Thiamine Bromide Hydrobromide

CAT: 0572-TRC-E926690-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E926690-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6309-04-2
Synonyms
3-[(4-Amino-2-ethyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium Bromide Hydrobromide; 2'-Ethylthiamine Bromide Hydrobromide; Ethylthiamin Bromide Hydrobromide; Ethylthiamine
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
OCCC1=C(C)[N+](CC2=C(N)N=C(CC)N=C2)=CS1.[Br].Br
Molecular Formula
C13H19BrN4OS •HBr
Molecular Weight
359.298091
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ethyl thiamine bromide hydrobromide
CAS Number6309-04-2
PubChem CID24185679
IUPAC Name2-[3-[(4-amino-2-ethylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;hydrobromide
Molecular FormulaC13H20Br2N4OS
Molecular Weight440.20
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity281
SMILES
CCC1=NC=C(C(=N1)N)C[N+]2=CSC(=C2C)CCO.Br.[Br-]
InChI
InChI=1S/C13H19N4OS.2BrH/c1-3-12-15-6-10(13(14)16-12)7-17-8-19-11(4-5-18)9(17)2;;/h6,8,18H,3-5,7H2,1-2H3,(H2,14,15,16);2*1H/q+1;;/p-1
InChIKey
AAUOCCXBCNFAEA-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Ethyl thiamine bromide hydrobromide
CAS: 6309-04-2
CID: 24185679
Formula: C13H20Br2N4OS
MW: 440.20
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.20
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass439.97041
Monoisotopic Mass437.97246
Topological Polar Surface Area104 Ų
Heavy Atom Count21
Formal Charge0
Complexity281
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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