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| CAS No.: | 127464-43-1 |
|---|---|
| Name: | mexidol |
| Molecular Structure: | |
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| Formula: | C8H11NO.C4H6O4 |
| Molecular Weight: | 255.27 |
| Synonyms: | Butanedioic acid,compounds,compd. with 2-ethyl-6-methyl-3-pyridinol (1:1);Emoxypine succinate;mexidol;Butanedioic acid; 2-ethyl-6-methyl-pyridin-3-ol; |
| EINECS: | 811-046-3 |
| Melting Point: | 119-120 °C |
| Boiling Point: | 280.6 °C at 760 mmHg |
| Flash Point: | 123.5 °C |
| PSA: | 107.72000 |
| LogP: | 1.59380 |
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Specification
The Butanedioic acid 2-ethyl-6-methyl-3-pyridinol (1:1)is an organic compound with the formula C8H11NO.C4H6O4. The IUPAC name of this chemical is butanedioic acid; 2-ethyl-6-methylpyridin-3-ol. With the CAS registry number 127464-43-1, it is also named as 3-hydroxy-6-methyl-2-ethylpyridine succinate. The classification codes are Antioxidants; Central Nervous System Agents; Hematologic Agents; Platelet Aggregation Inhibitors; Protective Agents; Psychotropic drugs. In addition, this chemical has antihypoxic effects.
The other characteristics of Butanedioic acid 2-ethyl-6-methyl-3-pyridinol (1:1)can be summarized as: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 1.77; (6)ACD/BCF (pH 7.4): 5.16; (7)ACD/KOC (pH 5.5): 25.36; (8)ACD/KOC (pH 7.4): 73.81; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 22.12; (13)Flash Point: 123.5 °C; (14)Enthalpy of Vaporization: 54.03 kJ/mol; (15)Boiling Point: 280.6 °C at 760 mmHg; (16)Vapour Pressure: 0.0022 mmHg at 25°C; (17)Exact Mass: 255.110673; (18)MonoIsotopic Mass: 255.110673; (19)Topological Polar Surface Area: 108; (20)Heavy Atom Count: 18; (21)Complexity: 198.
People can use the following data to convert to the molecule structure.
1. Canonical SMILES: CCC1=C(C=CC(=N1)C)O.C(CC(=O)O)C(=O)O
2. 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)
3. InChIKey: IKMNOGHPKNFPTK-UHFFFAOYSA-N