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Thiamine Hydrochloride
CAS: 67-03-8 | C12H18Cl2N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-03-8
Molecular Formula:
C12H18Cl2N4OS
Molecular Weight:
337.27599999999995 g/mol
Names and Synonyms:
Thiamine Hydrochloride
Synonym
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)
Synonym
Thiamine, monohydrochloride
Synonym
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, monohydrochloride
Synonym
3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,β-hydroxyethylthiazolium chloride hydrochloride
Synonym
Aneurine hydrochloride
Synonym
Apate drops
Synonym
Beatine
Synonym
Bedome
Synonym
Begiolan
Synonym
Benerva
Synonym
Bequin
Synonym
Berin
Synonym
Betabion
Synonym
Betalin S
Synonym
Betaxin
Synonym
Bethiazine
Synonym
Beuion
Synonym
Bevitine
Synonym
Bewon
Synonym
Biuno
Synonym
Bivatin
Synonym
Bivita
Synonym
Clotiamina
Synonym
Eskapen
Synonym
Eskaphen
Synonym
Lixa-Beta
Synonym
Metabolin
Synonym
Slowten
Synonym
THD
Synonym
Thiadoxine
Synonym
Thiaminal
Synonym
Thiamine chloride hydrochloride
Synonym
Thiamine dichloride
Synonym
Thiamine hydrochloride
Synonym
Thiamin hydrochloride
Synonym
Thiaminium chloride
Synonym
Thiaminium chloride hydrochloride
Synonym
Thiamol
Synonym
Thiavit
Synonym
Tiamidon
Synonym
Tiaminal
Synonym
Trophite
Synonym
Vetalin S
Synonym
Vinothiam
Synonym
Vitamin B1 hydrochloride
Synonym
Vitaneuron
Synonym
Thiamine chloride
Synonym
Thiamin chloride
Synonym
Thiamin dichloride
Synonym
Biamine
Synonym
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride
Synonym
Identifiers:
SMILES:
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.Cl.[Cl-]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 337.28 g/mol | Legacy Database |
| cas-canonical-smile | [Cl-].Cl.OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=DPJRMOMPQZCRJU-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 248 °C (decomp) None | Legacy Database |
| cas-name | Thiamine hydrochloride None | Legacy Database |
| LogP | -2.136089999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 337.27599999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 336.057837556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.64 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 75.57020000000001 | RDKit |