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95742-20-4

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Basic Information
CAS No.: 95742-20-4
Name: 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
Molecular Structure:
Molecular Structure of 95742-20-4 (3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one)
Formula: C11H15ClN2O
Molecular Weight: 226.70
Synonyms: 4-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole;1,2-Benzisoxazole,4-fluoro-3-(4-piperidinyl);4-FLUORO-3-(PIPERIDIN-4-YL)-1,2-BENZISOXAZOLE;
Density: 1.3 g/cm3
Boiling Point: 336.6 °C at 760 mmHg
Flash Point: 157.4 °C
PSA: 38.06000
LogP: 2.76270
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Specification

The 1,2-Benzisoxazole,4-fluoro-3-(4-piperidinyl)- is an organic compound with the formula C11H15ClN2O. 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 95742-20-4, it is also named as 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-.

Physical properties about 1,2-Benzisoxazole,4-fluoro-3-(4-piperidinyl)- are: (1)ACD/LogP: 1.62; (2)ACD/LogD (pH 5.5): 1.62; (3)ACD/LogD (pH 7.4): 1.62; (4)ACD/BCF (pH 5.5): 9.97; (5)ACD/BCF (pH 7.4): 10.09; (6)ACD/KOC (pH 5.5): 179.94; (7)ACD/KOC (pH 7.4): 182.03; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 32.67 Å2; (11)Index of Refraction: 1.611; (12)Molar Refractivity: 60.41 cm3; (13)Molar Volume: 173.8 cm3; (14)Polarizability: 23.95×10-24cm3; (15)Surface Tension: 44.9 dyne/cm; (16)Density: 1.3 g/cm3; (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.

You can still convert the following datas into molecular 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
(3)InChIKey: CMWCQQUYLPYOMY-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3
(5)Std. InChIKey: CMWCQQUYLPYOMY-UHFFFAOYSA-N