ChemicalBook--->CAS DataBase List--->1257525-77-1

1257525-77-1

1257525-77-1 Structure

1257525-77-1 Structure
IdentificationBack Directory
[Name]

Thiamine-[13C4].Hydrochloride
[CAS]

1257525-77-1
[Synonyms]

Thiamine-[13C4].Hydrochloride
Aneurine-[13C4] hydrochloride
Vitamin B1 hydrochloride salt
Vitamin B1-[13C4] hydrochloride
Thiamine-[13C4].Hydrochloride(Vitamin B1-[13C4])
Thiamine-(4-methyl-13C-thiazol-5-yl-13C3) hydrochloride 99 atom % 13C, 98% (CP)
[Molecular Formula]

C12H18Cl2N4OS
[MDL Number]

MFCD17015237
[MOL File]

1257525-77-1.mol
[Molecular Weight]

341.305
Chemical PropertiesBack Directory
[Melting point ]

250 °C (dec) (lit.)
[storage temp. ]

-20°C
[form ]

powder
[color ]

white
[InChI]

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/i6+1,7+1,10+1,12+1;;
[InChIKey]

DPJRMOMPQZCRJU-DBRYMKMKSA-M
[SMILES]

OCCC1=C(C)[N+](=[13CH]S1)[13CH2][13C]1C=NC(=N[13C]=1N)C.[Cl-].[H]Cl
Safety DataBack Directory
[WGK Germany ]

WGK 1
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Hazard InformationBack Directory
[Uses]

Thiamine-(4-methyl-13C-thiazol-5-yl-13C3) hydrochloride is also known as vitamin B1(4-methyl-13C-thiazol-5-yl-13C3) hydrochloride. It can be used as a stable isotope internal standard for accurate data interpretation in specific biological samples by mass spectrometry (MS).
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