Back to Search
Molecule
Thiamine Nitrate
CAS: 532-43-4 · C12H17N5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 532-43-4
- Molecular Formula
- C12H17N5O4S
- Molecular Mass
- 327.37 g/mol
Identifiers
CAS Registry Number
532-43-4
SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.O=[N+]([O-])[O-]
InChI Key
UIERGBJEBXXIGO-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
Names and Synonyms
- Thiamine Nitrate Synonym
- Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, nitrate (1:1) Synonym
- Thiamine nitrate (salt) Synonym
- Thiamine nitrate Synonym
- Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, nitrate (salt) Synonym
- 3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,β-hydroxyethylthiazolium nitrate Synonym
- Aneurine mononitrate Synonym
- Betabion mononitrate Synonym
- Thiamine mononitrate Synonym
- Vitamin B1 mononitrate Synonym
- Vitamin B1 nitrate Synonym
- Aneurine-nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.37 g/mol | CAS Common Chemistry |
| 327.36600000000004 g/mol | RDKit | |
| 327.366 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)[O-].OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIERGBJEBXXIGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-200 °C (decomp) | CAS Common Chemistry |
| Name | Thiamine nitrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.84 Ų | RDKit |
| LogP | 0.19901000000000002 | RDKit |
| 0.199 | RDKit | |
| Molar Refractivity | 78.6836 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 327.10012502399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 327.37 g/mol. Edit any field — others recompute live.
