Back to Search
Pyridoxal, Hydrochloride
CAS: 65-22-5 | C8H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65-22-5
Molecular Formula:
C8H10ClNO3
Molecular Mass:
203.63 g/mol
Names and Synonyms:
Pyridoxal, Hydrochloride
4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride (1:1)
Pyridoxal, hydrochloride
4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride
2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochloride
3-Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde hydrochloride
3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde hydrochloride
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde hydrochloride
Identifiers:
SMILES:
Cc1ncc(CO)c(C=O)c1O.Cl
InChI:
InChI=1S/C8H9NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,4,10,12H,3H2,1H3;1H
Key Properties
Melting Point
165 °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 | 203.63 g/mol | CAS Common Chemistry |
| 203.625 g/mol | RDKit | |
| 203.03492086 g/mol | RDKit | |
| Canonical SMILES | Cl.O=CC1=C(O)C(=NC=C1CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,4,10,12H,3H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FCHXJFJNDJXENQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Pyridoxal, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.42 Ų | RDKit |
| LogP | 0.8222199999999997 | RDKit |
| Molar Refractivity | 49.19710000000003 | RDKit |
