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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
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)
Thiamine, monohydrochloride
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, monohydrochloride
3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,β-hydroxyethylthiazolium chloride hydrochloride
Aneurine hydrochloride
Apate drops
Beatine
Bedome
Begiolan
Benerva
Bequin
Berin
Betabion
Betalin S
Betaxin
Bethiazine
Beuion
Bevitine
Bewon
Biuno
Bivatin
Bivita
Clotiamina
Eskapen
Eskaphen
Lixa-Beta
Metabolin
Slowten
THD
Thiadoxine
Thiaminal
Thiamine chloride hydrochloride
Thiamine dichloride
Thiamine hydrochloride
Thiamin hydrochloride
Thiaminium chloride
Thiaminium chloride hydrochloride
Thiamol
Thiavit
Tiamidon
Tiaminal
Trophite
Vetalin S
Vinothiam
Vitamin B1 hydrochloride
Vitaneuron
Thiamine chloride
Thiamin chloride
Thiamin dichloride
Biamine
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride
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 |
