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Molecule
Pyridoxal, Hydrochloride
CAS: 65-22-5 · C8H10ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65-22-5
- Molecular Formula
- C8H10ClNO3
- Molecular Mass
- 203.63 g/mol
Identifiers
CAS Registry Number
65-22-5
SMILES
Cc1ncc(CO)c(C=O)c1O.Cl
InChI Key
FCHXJFJNDJXENQ-UHFFFAOYSA-N
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
Names and Synonyms
- Pyridoxal, Hydrochloride Synonym
- 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride (1:1) Synonym
- Pyridoxal, hydrochloride Synonym
- 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride Synonym
- 2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochloride Synonym
- 3-Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde hydrochloride Synonym
- 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde hydrochloride Synonym
- 3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.63 g/mol | CAS Common Chemistry |
| 203.625 g/mol | RDKit | |
| 203.622 g/mol | chempirical lib | |
| 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 |
| 69.89 Ų | chempirical lib | |
| LogP | 0.8222199999999997 | RDKit |
| 0.8222 | RDKit | |
| Molar Refractivity | 49.19710000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 203.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 203.63 g/mol. Edit any field — others recompute live.
