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Pyridoxine
CAS: 65-23-6 | C8H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65-23-6
- Molecular Formula
- C8H11NO3
- Molecular Mass
- 169.18 g/mol
Identifiers
CAS Registry Number
65-23-6
SMILES
Cc1ncc(CO)c(CO)c1O
InChI Key
LXNHXLLTXMVWPM-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
Names and Synonyms
- Pyridoxine Synonym
- 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl- Synonym
- Pyridoxol Synonym
- 5-Hydroxy-6-methyl-3,4-pyridinedimethanol Synonym
- 2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine Synonym
- 2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine Synonym
- Pyridoxin Synonym
- Pyridoxine Synonym
- Adermin Synonym
- Bezatin Synonym
- Pirivitol Synonym
- 3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=NC=C(C1CO)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-162 °C | CAS Common Chemistry |
| Name | Pyridoxine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.58000000000001 Ų | RDKit |
| 73.58 Ų | RDKit | |
| 73.05 Ų | chempirical lib | |
| LogP | 0.08021999999999985 | RDKit |
| 0.0802 | RDKit | |
| Molar Refractivity | 42.484400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 169.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
External Resources
Related
Related molecules
Other compounds with formula C8H11NO3.
