CAS No.63234-80-0,3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	63234-80-0
Name:	3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
Article Data:	7

Formula:	C₁₁H₁₅ClN₂O
Molecular Weight:	226.706
Synonyms:	3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one;3-(2-Chloroethyl)-6,7,8,9-Tetrahydro-2-Methyl-4h-Pyrido(1,2a)Pyrimidine-4-One;
EINECS:	613-192-1
Density:	1.3 g/cm³
Melting Point:	68.5-69.5 °C
Boiling Point:	336.6 °C at 760 mmHg
Flash Point:	157.4 °C
Appearance:	White solid
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	34.89000
LogP:	1.66930

Synthetic route

: 41078-70-0
3-(2-chloro-ethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; palladium In water at 20℃; under 1810.07 Torr; for 8h;	90%
With hydrogenchloride; palladium on activated charcoal; hydrogen In water at 30 - 40℃; under 1500.15 Torr; Temperature; Reagent/catalyst;	90%
With palladium on activated charcoal; hydrogen In ethanol under 760.051 Torr; for 20h;	47%
With palladium 10% on activated carbon; hydrogen In methanol	4.6 g
With palladium 10% on activated carbon; hydrogen In methanol

: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Conditions

Conditions	Yield
With sodium carbonate; potassium iodide In water; 4-methyl-2-pentanone Product distribution / selectivity;

: 504-29-0
2-aminopyridine

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: toluene-4-sulfonic acid / toluene / Reflux 2: trichlorophosphate / 1 h / Reflux 3: palladium 10% on activated carbon; hydrogen / methanol View Scheme
Multi-step reaction with 3 steps 1: toluene-4-sulfonic acid / toluene / 12 h / Reflux; Dean-Stark 2: trichlorophosphate / 1 h / Reflux 3: hydrogen; palladium 10% on activated carbon / methanol View Scheme
Multi-step reaction with 2 steps 1: trichlorophosphate / toluene / 6 h / Reflux 2: palladium on activated charcoal; hydrogen / ethanol / 20 h / 760.05 Torr View Scheme

: 517-23-7
3-acetyl-2-oxo-4,5-dihydrofuran

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: toluene-4-sulfonic acid / toluene / Reflux 2: trichlorophosphate / 1 h / Reflux 3: palladium 10% on activated carbon; hydrogen / methanol View Scheme
Multi-step reaction with 3 steps 1: toluene-4-sulfonic acid / toluene / 12 h / Reflux; Dean-Stark 2: trichlorophosphate / 1 h / Reflux 3: hydrogen; palladium 10% on activated carbon / methanol View Scheme
Multi-step reaction with 2 steps 1: trichlorophosphate / toluene / 6 h / Reflux 2: palladium on activated charcoal; hydrogen / ethanol / 20 h / 760.05 Torr View Scheme

: 380634-63-9
3-(1-(pyridin-2-ylamino)ethylidene)dihydrofuran-2-(3H)-one

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: trichlorophosphate / 1 h / Reflux 2: palladium 10% on activated carbon; hydrogen / methanol View Scheme
Multi-step reaction with 2 steps 1: trichlorophosphate / 1 h / Reflux 2: hydrogen; palladium 10% on activated carbon / methanol View Scheme

: C11H11ClN2O*ClH

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In methanol; dichloromethane

: 773837-37-9
sodium cyanide

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: C12H15N3O

Conditions

Conditions	Yield
at 20℃; for 5h;	100%

: (4-bromo-1-methyl-1H-pyrazol-3-yl)piperazin-1-ylmethanone hydrochloride

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: 1235992-87-6
3-{2-[4-(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 150℃; for 0.333333h; Microwave irradiation;	99%

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With sodium carbonate In water at 110 - 120℃; for 0.666667h; Product distribution / selectivity;	93.2%
With sodium carbonate; potassium iodide In N,N-dimethyl-formamide at 80℃; for 10h; Temperature;	76.9%

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: 84163-77-9
6-fluoro-3-(4-piperidinyl)benzo[d]isoxazole

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With sodium carbonate In methanol at 73 - 75℃; for 4 - 4.5h; Product distribution / selectivity;	92.8%
With N-ethyl-N,N-diisopropylamine In methanol at 45 - 50℃; for 70 - 100h; Product distribution / selectivity;	77.8%
With sodium carbonate In water at 85 - 90℃; for 4h;	73%
With potassium iodide; sodium carbonate In water; isopropyl alcohol

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Specification

The systematic name of this chemical is 3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one. With the CAS registry number 63234-80-0, it is also named as 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-. The product's categories are nucleotides and nucleosides; bases & related reagents; intermediates & fine chemicals; nucleotides; pharmaceuticals. It is white solid which is used as an intermediate in the synthesis of Risperidone. Additionally, this chemical must be sealed in the container and placed in the cool and dry aera.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 9.97; (6)ACD/BCF (pH 7.4): 10.09; (7)ACD/KOC (pH 5.5): 179.94; (8)ACD/KOC (pH 7.4): 182.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 60.41 cm³; (14)Molar Volume: 173.8 cm³; (15)Polarizability: 23.95×10^-24 cm³; (16)Surface Tension: 44.9 dyne/cm; (17)Flash Point: 157.4 °C; (18)Enthalpy of Vaporization: 57.98 kJ/mol; (19)Boiling Point: 336.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000111 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1/C(=C(\N=C2/N1CCCC2)C)CCCl
2. InChI:InChI=1/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3