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| CAS No.: | 92623-83-1 |
|---|---|
| Name: | Pravadoline |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C23H26N2O3 |
| Molecular Weight: | 378.471 |
| Synonyms: | (4-Methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone; |
| Density: | 1.18 g/cm3 |
| Melting Point: | 104-105 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3)) |
| Boiling Point: | 553.1 °C at 760 mmHg |
| Flash Point: | 288.3 °C |
| PSA: | 43.70000 |
| LogP: | 3.45940 |
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Specification
The IUPAC name of Pravadoline is (4-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl] methanone. With the CAS registry number 92623-83-1, it is also named as Methanone, (4-methoxyphenyl)(2-methyl-1-(2-(4-morpholinyl)ethyl)-1H-indol-3-yl)-; Pravadoline. It belongs to Cannabinoid receptor. Pravadoline is an antiinflammatory and analgesic drug. When doses is ten times smaller than the effective anti-inflammatory dose, it was found to exhibit unexpectedly strong analgesic effects, and so could not be explained by its action as a COX inhibitor.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 3.32; (5)ACD/BCF (pH 5.5): 4.37; (6)ACD/BCF (pH 7.4): 165.72; (7)ACD/KOC (pH 5.5): 29.19; (8)ACD/KOC (pH 7.4): 1107.78; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.603; (13)Molar Refractivity: 109.52 cm3; (14)Molar Volume: 318.7 cm3; (15)Polarizability: 43.41×10-24 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Enthalpy of Vaporization: 83.39 kJ/mol; (18)Vapour Pressure: 2.81E-12 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Exact Mass: 378.194343; (21)MonoIsotopic Mass: 378.194343; (22)Topological Polar Surface Area: 43.7; (23)Heavy Atom Count: 28.
Preparation of Pravadoline: This compound can be prepared by the following method: 1-(2-Morpholinoethyl)-2-methylindole (III) is obtained by the condensation of 2-methylindole (I) with 2-morpholinoethyl chloride (II) by means of KOH in hot DMSO. In dichloromethane or ethylene dichloride, III is then submitted to a Friedel-Craft's reaction with 4-methoxybenzoyl chloride (IV) by means of AlCl3. 2-methyl-3-(4-methoxy benzoyl)indole (V) is obtained by the condensation of indole (I) with acyl chloride (IV) by means of methylmagnesium bromide in anhydrous ethyl ether. V is then condensed with morpholine (II) by means of K2CO3 in DMF.
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People can use the following data to convert to the molecule structure.
1. Smiles: C(=O)(c1c(n(c2ccccc12)CCN1CCOCC1)C)c1ccc(cc1)OC;
2. InChI: InChI=1/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3.