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CAS No.: | 54761-87-4 |
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Name: | 2-BENZYL-1,2,3,6,7,11B-HEXAHYDRO-4H-PYRAZION[2,1-A] ISOQUINOLINE-4-ONE |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C19H18N2O2 |
Molecular Weight: | 306.364 |
Synonyms: | S 77078;2-Benzoyl-1,2,3,6,7,11b-hexahydro-pyrazino[2,1-a]isoquinolin-4-one;4H-Pyrazino[2,1-a]isoquinolin-4-one,2-benzoyl-1,2,3,6,7,11b-hexahydro-;10-(Phenylcarbonyl)-5,6,7,11a-tetrahydropiperazino[2,1-a]isoquinolin-8-one; |
Density: | 1.308 g/cm3 |
Boiling Point: | 539.904 °C at 760 mmHg |
Flash Point: | 256.971 °C |
PSA: | 40.62000 |
LogP: | 2.14420 |
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2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one is an organic compound with the formula C19H18N2O2, and its systematic name is the same with the product name. With the CAS registry number 54761-87-4, it is also named as 4H-Pyrazino[2,1-a]isoquinolin-4-one,2-benzoyl-1,2,3,6,7,11b-hexahydro-. In addition, the molecular weight is 306.36.
Physical properties of 2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one are: (1)ACD/LogP: 2.935; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 100.22; (6)ACD/BCF (pH 7.4): 100.22; (7)ACD/KOC (pH 5.5): 941.63; (8)ACD/KOC (pH 7.4): 941.63; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 87.76 cm3; (15)Molar Volume: 234.237 cm3; (16)Polarizability: 34.791×10-24cm3; (17)Surface Tension: 62.32 dyne/cm; (18)Density: 1.308 g/cm3; (19)Flash Point: 256.971 °C; (20)Enthalpy of Vaporization: 81.742 kJ/mol; (21)Boiling Point: 539.904 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-benzoyl-1-phenethyl-3,4-dihydro-1H-pyrazin-2-one at the temperature of 20 °C. This reaction will need reagent conc. H2SO4 with the reaction time of 3 hours. The yield is about 83%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4N2CCc1c(cccc1)C2CN(C(=O)c3ccccc3)C4
(2)Std. InChI: InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H
(3)Std. InChIKey: XEYCCEDRIDKXEV-UHFFFAOYSA-N