Thiamine, Nicotinate (Ester), Monohydrochloride
[CAS 21946-31-6]

Identification

• Name: Thiamine, Nicotinate (Ester), Monohydrochloride
• Synonyms: Thiamine, Nicotinate (Ester), Monohydrochloride
• Molecular Formula: C₁₈H₂₁Cl₂N₅O₂S
• Molecular Weight: 442.36
• CAS Registry Number: 21946-31-6
• EINECS: 244-672-5
• SMILES: [H+].C([N+]1=CSC(=C1C)CCOC(=O)C2=CN=CC=C2)C3=CN=C(N=C3N)C.[Cl-].[Cl-]
• InChI: 1S/C18H20N5O2S.2ClH/c1-12-16(5-7-25-18(24)14-4-3-6-20-8-14)26-11-23(12)10-15-9-21-13(2)22-17(15)19;;/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H2,19,21,22);2*1H/q+1;;/p-1
• InChIKey: HZBCZAVRFMDFMT-UHFFFAOYSA-M