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199739-10-1

Basic Information
CAS No.: 199739-10-1
Name: Paliperidone Palmitate [USAN]
Molecular Structure:
Molecular Structure of 199739-10-1 (Paliperidone Palmitate [USAN])
Formula: C39H57FN4O4
Molecular Weight: 664.8927
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;
EINECS:
Density: 1.196 g/cm3
Melting Point:
Boiling Point: 736.308 °C at 760 mmHg
Flash Point: 399.105 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 90.46000
LogP: 9.05140
Synthetic route
623-65-4

palmitic anhydride

144598-75-4

paliperidone

199739-10-1

paliperidone palmitate

Conditions
ConditionsYield
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%
57-10-3

1-hexadecylcarboxylic acid

144598-75-4

paliperidone

199739-10-1

paliperidone palmitate

Conditions
ConditionsYield
With dmap; pivaloyl chloride; triethylamine In tetrahydrofuran at 20℃; for 24h; Product distribution / selectivity;80%
1415488-05-9

3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-9-hydroxy-4H-pyrido[1,2-a]pyrimidine-4-one palmitate ester

84163-13-3

6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride

199739-10-1

paliperidone palmitate

Conditions
ConditionsYield
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%
144598-75-4

paliperidone

112-67-4

n-hexadecanoyl chloride

199739-10-1

paliperidone palmitate

Conditions
ConditionsYield
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;
1172995-09-3

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

112-67-4

n-hexadecanoyl chloride

199739-10-1

paliperidone palmitate

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 20℃; for 2h;10 %Chromat.
57-10-3

1-hexadecylcarboxylic acid

199739-10-1

paliperidone palmitate

Conditions
ConditionsYield
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
199739-10-1

paliperidone palmitate

144598-75-4

paliperidone

Conditions
ConditionsYield
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%
199739-10-1

paliperidone palmitate

A

913728-82-2

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

913728-83-3

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

144598-75-4

paliperidone

Conditions
ConditionsYield
Product distribution / selectivity; X-irradiation;
Downstream Products
144598-75-4
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    Paliperidone Palmitate CAS 199739-10-1

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  • Paliperidone palmitate

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    199739-10-1

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  • Paliperidone palmitate

  • Casno:

    199739-10-1

    Paliperidone palmitate

    Min.Order: 1 Kilogram

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  • Paliperidone palmitate

  • Casno:

    199739-10-1

    Paliperidone palmitate

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  • 199739-10-1

  • Casno:

    199739-10-1

    199739-10-1

    Min.Order: 0

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 0

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  • Paliperidone Palmitate, CAS NO:199739-10-1

  • Casno:

    199739-10-1

    Paliperidone Palmitate, CAS NO:199739-10-1

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

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  • Paliperidone Palmitate [USAN]

  • Casno:

    199739-10-1

    Paliperidone Palmitate [USAN]

    Min.Order: 0

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 0

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 1 Gram

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 0

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 0

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  • Enke Paliperidone palmitate

  • Casno:

    199739-10-1

    Enke Paliperidone palmitate

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

    high purity Storage:normal temperature Package:DRUM Application:mainly for medical use for R&Dpurpose use only Transportation:AIR,SEA Port:BEIJING,SHANGHAI,TIANJIN,SHENZHEN

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Specification

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