Basic information
- CAS
21946-31-6- Standard SMILES
Cc1ncc(C[n+]2csc(CCOC(=O)c3cccnc3)c2C)c(N)n1.Cl.[Cl-]- InChIKey
HZBCZAVRFMDFMT-UHFFFAOYSA-M- Molecular formula
- C18H21Cl2N5O2S
- Average molar mass
- 442.4 g/mol
- Monoisotopic mass
- 441.0793015
Names & identifiers
- Preferred name
- Thiamine, nicotinate (ester), monohydrochloride
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl pyridine-3-carboxylate;chloride;hydrochloride
- English name
- Thiamine, nicotinate (ester), monohydrochloride
- Molecular formula
- C18H21Cl2N5O2S
- Molecular weight
- 442.36264
Names & synonyms
21946-31-6Thiamine, nicotinate (ester), monohydrochlorideEINECS 244-672-5DTXSID20944538HZBCZAVRFMDFMT-UHFFFAOYSA-M3-[(6-Imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-5-{2-[(pyridine-3-carbonyl)oxy]ethyl}-1,3-thiazol-3-ium chloride--hydrogen chloride (1/1/1)Thiamine nicotinate·hydrochloride
Database identifiers
- CAS
21946-31-6- PubChem CID
- 89108
- DTXSID
DTXSID20944538- EC Number
- 244-672-5
Properties
Computed structural properties
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 469
Chemistry & industry
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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