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Molecule
4-Deoxypyridoxine
CAS: 148-51-6 · C8H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 148-51-6
- Molecular Formula
- C8H12ClNO2
- Molecular Mass
- 189.64 g/mol
Identifiers
CAS Registry Number
148-51-6
SMILES
Cc1ncc(CO)c(C)c1O.Cl
InChI Key
QZKKOQQIVLXUEI-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2.ClH/c1-5-7(4-10)3-9-6(2)8(5)11;/h3,10-11H,4H2,1-2H3;1H
Names and Synonyms
- 4-Deoxypyridoxine Synonym
- 3-Pyridinemethanol, 5-hydroxy-4,6-dimethyl-, hydrochloride (1:1) Synonym
- 3-Pyridinemethanol, 5-hydroxy-4,6-dimethyl-, hydrochloride Synonym
- 4-Deoxypyridoxine hydrochloride Synonym
- 4-Desoxyadermin hydrochloride Synonym
- 2,4-Dimethyl-3-hydroxy-5-hydroxymethylpyridine hydrochloride Synonym
- 5-Hydroxy-4,6-dimethyl-3-pyridinemethanol hydrochloride Synonym
- 3-Hydroxy-5-hydroxymethyl-2,4-dimethylpyridine hydrochloride Synonym
- 4-Deoxypyridoxol hydrochloride Synonym
- 4-Desoxypyridoxine hydrochloride Synonym
- 5-Hydroxymethyl-2,4-dimethylpyridin-3-ol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.64 g/mol | CAS Common Chemistry |
| 189.642 g/mol | RDKit | |
| 189.639 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Deoxypyridoxine | CAS Common Chemistry |
| Canonical SMILES | Cl.OC=1C(=NC=C(C1C)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2.ClH/c1-5-7(4-10)3-9-6(2)8(5)11;/h3,10-11H,4H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QZKKOQQIVLXUEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254 °C | CAS Common Chemistry |
| Name | 3-Pyridinemethanol, 5-hydroxy-4,6-dimethyl-, hydrochloride (1:1) | CAS Common Chemistry |
| 4-Deoxypyridoxine | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35000000000001 Ų | RDKit |
| 53.35 Ų | RDKit | |
| 52.82 Ų | chempirical lib | |
| LogP | 1.3181399999999999 | RDKit |
| 1.3181 | RDKit | |
| Molar Refractivity | 48.546600000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 189.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 189.64 g/mol. Edit any field — others recompute live.
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