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Beclotiamine Hydrochloride

CAT: 0572-TRC-B119500-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B119500-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7275-24-3
Synonyms
Thiamine Hydrochloride Imp. C (EP); Thiamine Imp. C (EP); 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-chloroethyl)-4-methylthiazolium Chloride Hydrochloride; Thiamine Hydrochloride Imp. C (EP) as Chloride Hydrochloride; Chlorothiamine Chloride Hydrochloride; Thiamine Hydrochloride Impurity C as Chloride Hydrochloride; Thiamine Impurity C as Chloride Hydrochloride
Hazard Statement
Causes serious eye irritation
Purity
>95% (HPLC)
Smiles
Cl.[Cl-].Cc1ncc(C[n+]2csc(CCCl)c2C)c(N)n1
Molecular Formula
C12 H16 Cl N4 S . Cl . Cl H
Molecular Weight
355.71
InChI
InChI=1S/C12H16ClN4S.2ClH/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14;;/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16);2*1H/q+1;;/p-1
Additionnal Information
IUPAC name: 5-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-[[5-(2-Chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride;hydrochloride
CAS Number7275-24-3
PubChem CID24846800
IUPAC Name5-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride;hydrochloride
Molecular FormulaC12H17Cl3N4S
Molecular Weight355.7
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity268
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCCl.Cl.[Cl-]
InChI
InChI=1S/C12H16ClN4S.2ClH/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14;;/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16);2*1H/q+1;;/p-1
InChIKey
NFISUTDHQOVXQP-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 5-[[5-(2-Chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride;hydrochloride
CAS: 7275-24-3
CID: 24846800
Formula: C12H17Cl3N4S
MW: 355.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass354.023951
Monoisotopic Mass354.023951
Topological Polar Surface Area83.9 Ų
Heavy Atom Count20
Formal Charge0
Complexity268
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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