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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
Names and Synonyms:
Metadoxine
L-Proline, 5-oxo-, compd. with 5-hydroxy-6-methyl-3,4-pyridinedimethanol (1:1)
3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, compd. with 5-oxo-L-proline (1:1)
Metadoxine
Metadoxil
Metasin
Alcoliv
Identifiers:
SMILES:
Cc1ncc(CO)c(CO)c1O.O=C(O)[C@@H]1CCC(O)=N1
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
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 | 298.30 g/mol | CAS Common Chemistry |
| 298.295 g/mol | RDKit | |
| 298.116486296 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 |
| LogP | 0.27011999999999986 | RDKit |
| Molar Refractivity | 73.20600000000005 | RDKit |
