CAS No.163521-12-8,VILAZODONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	163521-12-8
Name:	VILAZODONE
Article Data:	30

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

Synthetic route

: 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

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

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

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

Conditions	Yield
With trifluoroacetic acid at 60℃; for 12h; Temperature;	91.2%

: ClH*C33H38N4O5

: 163521-12-8
vilazodone

Conditions

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%

: ClH*C34H40N4O5

: 163521-12-8
vilazodone

Conditions

Conditions	Yield
Stage #1: ClH*C34H40N4O5 With potassium carbonate In dichloromethane Stage #2: With sodium methylate; formamide In tetrahydrofuran at 20 - 30℃;	90%

: n-butyl 5-(4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl)benzofuran-2-carboxylate hydrochloride

: 163521-12-8
vilazodone

Conditions

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

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;

: 5-piperazin-1-ylbenzofuran-2-carboxamide hydrochloride

: 143612-79-7
3-(4-chlorobutyl)-5-cyanoindole

: 163521-12-8
vilazodone

Conditions

Conditions	Yield
With potassium hydrogencarbonate; sodium iodide In N,N-dimethyl-formamide at 95 - 105℃; for 20h;	83%

: vilazodone N-oxide

: 163521-12-8
vilazodone

Conditions

Conditions	Yield
With sodium tetrahydroborate; trifluoroacetic acid In dichloromethane at 10 - 45℃; for 16h;	82.5%

Raw Materials

97-51-8

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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).