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Reference substances

Reference substances

IUPAC name:
thiamine hydrochloride

Inventory

EC number:
200-641-8
EC name:
Thiamine hydrochloride
CAS number:
67-03-8
CAS number:
67-03-8
Synonyms
Names:
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl) methyl]-5-(2-hydroxyethyl)-4-methyl- chloride, monohydrochloride
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl- chloride, monohydrochloride
Identifier:
IUPAC name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
Identifier:
other: Molecular formula
C12H18Cl2N4OS
Identifier:
other: Molecular formula
C12H18N4OSCl2
Identifier:
other: SMILES notation
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
Identifier:
other: InChl
InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride

Molecular and structural information

Molecular formula:
C12H17N4OS.ClH.Cl
Molecular weight:
337.269
SMILES notation:
Cl.[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChl:
InChI=1/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1
Structural formula:
Chemical structure

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