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Pyridoxamine, Dihydrochloride
CAS: 524-36-7 | C8H14Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
524-36-7
Molecular Formula:
C8H14Cl2N2O2
Molecular Mass:
241.12 g/mol
Names and Synonyms:
Pyridoxamine, Dihydrochloride
3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-, hydrochloride (1:2)
Pyridoxamine, dihydrochloride
3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-, dihydrochloride
4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride
2-Methyl-3-hydroxy-4-aminomethyl-5-hydroxymethylpyridine dihydrochloride
Pyridoxamine dichlorohydrate
Pyridoxylamine dihydrochloride
Pyridorin
4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride
Identifiers:
SMILES:
Cc1ncc(CO)c(CN)c1O.Cl.Cl
InChI:
InChI=1S/C8H12N2O2.2ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;;/h3,11-12H,2,4,9H2,1H3;2*1H
Key Properties
Melting Point
226.5 °C (decomp)
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 | 241.12 g/mol | CAS Common Chemistry |
| 241.118 g/mol | RDKit | |
| 240.043233048 g/mol | RDKit | |
| Canonical SMILES | Cl.OC=1C(=NC=C(C1CN)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2.2ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;;/h3,11-12H,2,4,9H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=HNWCOANXZNKMLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226.5 °C (decomp) | CAS Common Chemistry |
| Name | Pyridoxamine, dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.37 Ų | RDKit |
| LogP | 0.8902199999999998 | RDKit |
| Molar Refractivity | 58.94900000000003 | RDKit |
