Back to Search
Vitamin B1
CAS: 59-43-8 | C12H17ClN4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-43-8
Molecular Formula:
C12H17ClN4OS
Molecular Mass:
300.82 g/mol
Names and Synonyms:
Vitamin B1
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1)
Thiamine
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride (1:1)
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride
Aneurine
Apatate Drape
Beivon
Bethiamin
Oryzanin
Vitamin B1
Thiamine monochloride
Thiamin
Vitaneurin
Thiacoat
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride
3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
Identifiers:
SMILES:
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.[Cl-]
InChI:
InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1
Key Properties
Melting Point
248 °C (decomp)
CAS Common Chemistry
Density
1.43 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.82 g/mol | CAS Common Chemistry |
| 300.81499999999994 g/mol | RDKit | |
| 300.081159844 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYVIATVLJGTBFV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | Vitamin B1 | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | -2.5578899999999978 | RDKit |
| Molar Refractivity | 68.32220000000002 | RDKit |
