Back to Search
Pyridoxine
CAS: 65-23-6 | C8H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65-23-6
Molecular Formula:
C8H11NO3
Molecular Mass:
169.18 g/mol
Names and Synonyms:
Pyridoxine
3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-
Pyridoxol
5-Hydroxy-6-methyl-3,4-pyridinedimethanol
2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine
2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine
Pyridoxin
Pyridoxine
Adermin
Bezatin
Pirivitol
3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine
Identifiers:
SMILES:
Cc1ncc(CO)c(CO)c1O
InChI:
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
Key Properties
Melting Point
159-162 °C
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 | 169.18 g/mol | CAS Common Chemistry |
| 169.073893212 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=NC=C(C1CO)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-162 °C | CAS Common Chemistry |
| Name | Pyridoxine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.58000000000001 Ų | RDKit |
| LogP | 0.08021999999999985 | RDKit |
| Molar Refractivity | 42.484400000000015 | RDKit |
