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Molecule
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 Mass
- 337.28 g/mol
Identifiers
CAS Registry Number
67-03-8
SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.Cl.[Cl-]
InChI Key
DPJRMOMPQZCRJU-UHFFFAOYSA-M
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.28 g/mol | CAS Common Chemistry |
| 337.27599999999995 g/mol | RDKit | |
| 337.276 g/mol | RDKit | |
| Canonical SMILES | [Cl-].Cl.OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DPJRMOMPQZCRJU-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | Thiamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.64 Ų | RDKit |
| LogP | -2.136089999999998 | RDKit |
| -2.1361 | RDKit | |
| Molar Refractivity | 75.57020000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 336.057837556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 337.28 g/mol. Edit any field — others recompute live.
