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Mexidol
CAS: 127464-43-1 | C12H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127464-43-1
Molecular Formula:
C12H17NO5
Molecular Mass:
255.27 g/mol
Names and Synonyms:
Mexidol
Butanedioic acid, compd. with 2-ethyl-6-methyl-3-pyridinol (1:1)
3-Pyridinol, 2-ethyl-6-methyl-, butanedioate (1:1) (salt)
Mexidol
Mexicor
Emicidine
Emicidin
Mexiprim
2-Ethyl-6-methyl-3-hydroxypyridine succinate
2-Ethyl-6-methyl-3-Pyridinol butanedioate
Identifiers:
SMILES:
CCc1nc(C)ccc1O.O=C(O)CCC(=O)O
InChI:
InChI=1S/C8H11NO.C4H6O4/c1-3-7-8(10)5-4-6(2)9-7;5-3(6)1-2-4(7)8/h4-5,10H,3H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
Key Properties
Melting Point
119-120 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 255.27 g/mol | CAS Common Chemistry |
| 255.26999999999995 g/mol | RDKit | |
| 255.110672644 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)O.OC1=CC=C(N=C1CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO.C4H6O4/c1-3-7-8(10)5-4-6(2)9-7;5-3(6)1-2-4(7)8/h4-5,10H,3H2,1-2H3;1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IKMNOGHPKNFPTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Mexidol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.72000000000001 Ų | RDKit |
| LogP | 1.59382 | RDKit |
| Molar Refractivity | 64.52240000000003 | RDKit |
