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199739-10-1

Basic Information
CAS No.: 199739-10-1
Name: Paliperidone Palmitate [USAN]
Article Data: 4
Molecular Structure:
Molecular Structure of 199739-10-1 (Paliperidone Palmitate [USAN])
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
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 [USAN]

  • Casno:

    199739-10-1

    Paliperidone Palmitate [USAN]

    Min.Order: 1 Kilogram

    FOB Price:  USD $ 2.0-2.0

    Zhenyu biotech exported this product to many countries and regions at best price. if you are looking for the material's manufacturer or supplier in china, zhenyu biotech is your best choice. pls contact with us freely for getting detailed

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 1 Gram

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    Shandong Mopai Biotechnology Co., LTD is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, special chemicals and OLED intermediates and other fine chemicals. W

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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

    Min.Order: 500 Gram

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    high purity

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 1 Metric Ton

    FOB Price:  USD $ 1.5-1.5

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  • Paliperidone Palmitate [USAN]

  • Casno:

    199739-10-1

    Paliperidone Palmitate [USAN]

    Min.Order: 1 Kilogram

    FOB Price:  USD $ 0.0-0.0

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  • Paliperidone Palmitate  Cas no.199739-10-1 98%

  • Casno:

    199739-10-1

    Paliperidone Palmitate Cas no.199739-10-1 98%

    Min.Order: 0

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    Stock products, own laboratory Package:Grams, Kilograms Application:For R&D Transportation:According to customer request Port:Shanghai

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 1 Metric Ton

    FOB Price:  USD $ 1.0-1.0

    We are a Union of chemistry in China, consists of chemists,engineers, laboratories,factories in China. We organize surplus capacity of R&D and production as well as custom synthesis for chemical products and chemical business project. We are supp

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    We produce carbomer by our own factory,carbomer 940 is our best seller.It is used for cosmetic and medical.And we also become agent for lubrizol.Our carbomer 940 get high viscosity and good transparency.The price will depond on the market,surely supp

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 1 Gram

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    Hunan chemfish Pharmaceutical co.,Ltd.located in Lugu High-tech industral park ,Hunan province . with its own R&D center and more than 10000㎡manufacture plant . Chemfish owns 40 reactors from 1000L to 8000L. With complete auxiliary equipment as

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     China (Mainland)  |  Contact Details

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  • Paliperidone Palmitate

  • Casno:

    199739-10-1

    Paliperidone Palmitate

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    Lower price, sample is available,SDS test documents are available,large stock in warehouseAppearance:White powder Storage:Sealed and preserved Package:200/Kilograms Application:Fine chemical intermediates, used as the main raw material for the synthe

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    Business Type:Lab/Research institutions

    Tel:+86-571-86217390

    Address:No.567 Dengcai Street,Sandun,Westlake District,Hangzhou310030,Zhejiang,China.

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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