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CAS No.: | 199739-10-1 |
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Name: | Paliperidone Palmitate [USAN] |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C39H57FN4O4 |
Molecular Weight: | 664.904 |
Synonyms: | Hexadecanoic acid, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido(1,2-a)pyrimidin-9-yl ester;Ro 92670;RO92670;Paliperidone Palmitate;(9RS)-3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-9-yl hexadecanoate; |
Density: | 1.196 g/cm3 |
Boiling Point: | 736.308 °C at 760 mmHg |
Flash Point: | 399.105 °C |
PSA: | 90.46000 |
LogP: | 9.05140 |
Conditions | Yield |
---|---|
Stage #1: palmitic anhydride; paliperidone With dmap In toluene at 20 - 70℃; for 3h; Stage #2: With tert-butyl methyl ether In toluene at 10℃; for 1h; Product distribution / selectivity; | 88.5% |
Conditions | Yield |
---|---|
With dmap; pivaloyl chloride; triethylamine In tetrahydrofuran at 20℃; for 24h; Product distribution / selectivity; | 80% |
3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-9-hydroxy-4H-pyrido[1,2-a]pyrimidine-4-one palmitate ester
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
paliperidone palmitate
Conditions | Yield |
---|---|
Stage #1: 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride With potassium carbonate In acetonitrile at 25 - 60℃; for 1.16667h; Stage #2: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-9-hydroxy-4H-pyrido[1,2-a]pyrimidine-4-one palmitate ester With tetrabutylammomium bromide; potassium iodide at 20 - 75℃; for 14h; | 80% |
Stage #1: 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride With potassium carbonate In acetonitrile at 25 - 60℃; for 1.16667h; Stage #2: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-9-hydroxy-4H-pyrido[1,2-a]pyrimidine-4-one palmitate ester With tetra-(n-butyl)ammonium iodide; potassium iodide In acetonitrile at 25 - 75℃; for 16h; | 80% |
Conditions | Yield |
---|---|
Stage #1: paliperidone With sodium hydride In N,N-dimethyl-formamide at 0℃; Stage #2: n-hexadecanoyl chloride In N,N-dimethyl-formamide at 0℃; for 5h; Product distribution / selectivity; | 53.1% |
With dmap; triethylamine In dichloromethane at 15℃; for 8h; Temperature; |
3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one sodium
n-hexadecanoyl chloride
paliperidone palmitate
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 20℃; for 2h; | 10 %Chromat. |
1-hexadecylcarboxylic acid
paliperidone palmitate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: dmap; triethylamine / dichloromethane / 0.25 h / 25 - 30 °C 1.2: 2 h / 25 - 40 °C 2.1: potassium carbonate / acetonitrile / 1.17 h / 25 - 60 °C 2.2: 14 h / 20 - 75 °C View Scheme |
paliperidone palmitate
paliperidone
Conditions | Yield |
---|---|
Stage #1: paliperidone palmitate With hydrogenchloride In water at 75 - 80℃; for 2h; Stage #2: With sodium hydroxide In methanol; dichloromethane; water; isopropyl alcohol at 10 - 30℃; for 1h; pH=10 - 12; Reflux; | 90% |
With hydrogenchloride In water at 75 - 80℃; for 2h; | 90% |
paliperidone palmitate
A
3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7-dihydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
B
3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-9-pentadecyl-4H-pyrido[1,2-a]pyrimidin-4-one
C
paliperidone
Conditions | Yield |
---|---|
Product distribution / selectivity; X-irradiation; |
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The Paliperidone Palmitate is an organic compound with the formula C39H57FN4O4. The IUPAC name of this chemical is [3-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-α]pyrimidin-9-yl] hexadecanoate. The CAS registry number of this chemical is 199739-10-1. Besides, its molecular weight is 664.8927.
Physical properties about Paliperidone Palmitate are: (1)ACD/LogP: 9.12; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 9; (5)ACD/BCF (pH 5.5): 111098; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 33465; (8)ACD/KOC (pH 7.4): 1635222; (9)#H bond acceptors: 8; (10)#Freely Rotating Bonds: 20; (11)Polar Surface Area: 88.24 Å2; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 187.551 cm3; (14)Molar Volume: 556.108 cm3; (15)Polarizability: 74.351×10-24 cm3; (16)Surface Tension: 43.571 dyne/cm; (17)Density: 1.196 g/cm3; (18)Flash Point: 399.105 °C; (19)Enthalpy of Vaporization: 107.424 kJ/mol; (20)Boiling Point: 736.308 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
(2)InChIKey: VOMKSBFLAZZBOW-UHFFFAOYAC
(3)Std. InChI: InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
(4)Std. InChIKey: VOMKSBFLAZZBOW-UHFFFAOYSA-N