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Molecule
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
Identifiers
CAS Registry Number
524-36-7
SMILES
Cc1ncc(CO)c(CN)c1O.Cl.Cl
InChI Key
HNWCOANXZNKMLR-UHFFFAOYSA-N
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
Names and Synonyms
- Pyridoxamine, Dihydrochloride Systematic Name
- 3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-, hydrochloride (1:2) Synonym
- Pyridoxamine, dihydrochloride Synonym
- 3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-, dihydrochloride Synonym
- 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride Synonym
- 2-Methyl-3-hydroxy-4-aminomethyl-5-hydroxymethylpyridine dihydrochloride Synonym
- Pyridoxamine dichlorohydrate Synonym
- Pyridoxylamine dihydrochloride Synonym
- Pyridorin Synonym
- 4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.12 g/mol | CAS Common Chemistry |
| 241.118 g/mol | RDKit | |
| 241.112 g/mol | chempirical lib | |
| 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 |
| 78.84 Ų | chempirical lib | |
| LogP | 0.8902199999999998 | RDKit |
| 0.8902 | RDKit | |
| Molar Refractivity | 58.94900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 240.043233048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 241.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14Cl2N2O2.
