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| CAS No.: | 163521-12-8 |
|---|---|
| Name: | VILAZODONE |
| Molecular Structure: | |
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| Formula: | C26H27N5O2 |
| Molecular Weight: | 441.533 |
| Synonyms: | 5-[4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;AC1OCFA2;CID6918314;5-[4-[4-(5-Ccyano-1H-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide;UNII-S239O2OOV3; |
| EINECS: | 1308068-626-2 |
| Density: | 1.343 g/cm3 |
| Melting Point: | 203-205 °C |
| Boiling Point: | 745.076 °C at 760 mmHg |
| Flash Point: | 404.408 °C |
| Appearance: | Light yellow solid |
| PSA: | 102.29000 |
| LogP: | 5.53478 |
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- 1236722-93-2
methyl 5-{4-[4-(5-cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylate
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| With ammonia In methanol at 25 - 30℃; Concentration; Pressure; Time; | 98.5% |
| With ammonia In methanol at 20℃; for 20h; | Ca. 3 g |
| With ammonia In methanol at 25 - 30℃; | 11g |
- 143612-79-7
3-(4-chlorobutyl)-5-cyanoindole
- 183288-46-2
5-(1-piperazinyl)benzofuran-2-carboxamide
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| Stage #1: 3-(4-chlorobutyl)-5-cyanoindole With sodium iodide In N,N-dimethyl-formamide at 25 - 30℃; for 0.25h; Stage #2: 5-(1-piperazinyl)benzofuran-2-carboxamide With tetrabutylammomium bromide; sodium hydrogencarbonate In N,N-dimethyl-formamide at 110 - 115℃; for 1.25h; Reagent/catalyst; Temperature; Time; Solvent; | 95.7% |
| With sodium carbonate In water at 90 - 100℃; | 94% |
| Stage #1: 5-(1-piperazinyl)benzofuran-2-carboxamide With hydrogenchloride In water at 20 - 35℃; pH=6.5 - 7; Stage #2: 3-(4-chlorobutyl)-5-cyanoindole With sodium carbonate In water; isopropyl alcohol at 75 - 85℃; for 12h; Reagent/catalyst; pH-value; | 94% |
- 1422956-25-9
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-benzofurancarboxylic acid ethyl ester hydrochloride
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In methanol at 50℃; for 22h; Reagent/catalyst; Time; Temperature; Autoclave; | 93% |
| Stage #1: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-benzofurancarboxylic acid ethyl ester hydrochloride With potassium carbonate In dichloromethane Stage #2: With sodium methylate; formamide In tetrahydrofuran at 20 - 30℃; | 90% |
| With ammonia In dimethyl sulfoxide at 20 - 35℃; | 81.6% |
| With ammonium hydroxide In 1-methyl-pyrrolidin-2-one | 40.5 g |
- 914927-40-5
3-(4-hydroxybutyl)-1H-indole-5-carbonitrile
- 183288-46-2
5-(1-piperazinyl)benzofuran-2-carboxamide
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 60℃; for 12h; Temperature; | 91.2% |
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| Stage #1: ClH*C33H38N4O5 With potassium carbonate In dichloromethane Stage #2: With sodium methylate; formamide In tetrahydrofuran at 20 - 30℃; for 8h; | 90% |
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| Stage #1: ClH*C34H40N4O5 With potassium carbonate In dichloromethane Stage #2: With sodium methylate; formamide In tetrahydrofuran at 20 - 30℃; | 90% |
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| Stage #1: n-butyl 5-(4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl)benzofuran-2-carboxylate hydrochloride With potassium carbonate In dichloromethane Stage #2: With sodium methylate; formamide In tetrahydrofuran at 20 - 30℃; Reagent/catalyst; Solvent; Temperature; | 85% |
- 1415760-77-8
5-[4-[4-[5-cyano-1-(p-toluenesulfonyl)-1H-indol-3-yl]butyl]piperazin-1-yl]benzofuran-2-carboxamide
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol at 20 - 65℃; for 2h; | 84.1% |
| With sodium hydroxide In methanol at 60 - 65℃; for 2h; | 81% |
| With potassium carbonate In methanol; water for 2h; Inert atmosphere; Reflux; |
- 143612-79-7
3-(4-chlorobutyl)-5-cyanoindole
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| With potassium hydrogencarbonate; sodium iodide In N,N-dimethyl-formamide at 95 - 105℃; for 20h; | 83% |
- 163521-12-8
vilazodone
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; trifluoroacetic acid In dichloromethane at 10 - 45℃; for 16h; | 82.5% |
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Specification
The Vilazodone with CAS registry number of 163521-12-8 is also known as 2-Benzofurancarboxamide, 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-. The IUPAC name is 5-[4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide. In addition, the formula is C26H27N5O2 and the molecular weight is 441.52. Besides, this chemical is an antidepressant developed for the treatment of major depressive disorder.
Physical properties about Vilazodone are: (1)ACD/LogP: 3.99 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.26 ; (4)ACD/LogD (pH 7.4): 3.76 ; (5)ACD/BCF (pH 5.5): 11.76; (6)ACD/BCF (pH 7.4): 371.61; (7)ACD/KOC (pH 5.5): 65.58; (8)ACD/KOC (pH 7.4): 2071.96; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 68.65Å2; (13)Index of Refraction: 1.711; (14)Molar Refractivity: 128.68 cm3; (15)Molar Volume: 328.7 cm3; (16)Surface Tension: 75.2 dyne/cm; (17)Density: 1.34 g/cm3; (18)Flash Point: 404.4 °C; (19)Enthalpy of Vaporization: 108.63 kJ/mol; (20)Boiling Point: 745.1 °C at 760 mmHg; (21)Vapour Pressure: 4.5E-22 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: N#Cc1ccc2c(c1)c(cn2)CCCCN5CCN(c4cc3c(oc(c3)C(=O)N)cc4)CC5
2.InChI: InChI=1/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
3.InChIKey: SGEGOXDYSFKCPT-UHFFFAOYAC
4.Std. InChI: InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32).