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Molecule
Metadoxine
CAS: 74536-44-0 · C13H18N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74536-44-0
- Molecular Formula
- C13H18N2O6
- Molecular Mass
- 298.30 g/mol
Identifiers
CAS Registry Number
74536-44-0
SMILES
Cc1ncc(CO)c(CO)c1O.O=C(O)[C@@H]1CCC(O)=N1
InChI Key
RYKKQQUKJJGFMN-HVDRVSQOSA-N
InChI
InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
Names and Synonyms
- Metadoxine Common Name
- L-Proline, 5-oxo-, compd. with 5-hydroxy-6-methyl-3,4-pyridinedimethanol (1:1) Synonym
- 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, compd. with 5-oxo-L-proline (1:1) Synonym
- Metadoxine Synonym
- Metadoxil Synonym
- Metasin Synonym
- Alcoliv Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.295 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NC(=O)CC1.OC=1C(=NC=C(C1CO)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYKKQQUKJJGFMN-HVDRVSQOSA-N | CAS Common Chemistry |
| Name | Metadoxine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 143.47000000000003 Ų | RDKit |
| 143.47 Ų | RDKit | |
| 142.94 Ų | chempirical lib | |
| LogP | 0.27011999999999986 | RDKit |
| 0.2701 | RDKit | |
| Molar Refractivity | 73.20600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 298.116486296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 298.30 g/mol. Edit any field — others recompute live.
