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CAS No.: | 914347-64-1 |
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Name: | 1-(5-BROMOPYRIMIDIN-2-YL)-4-PIPERIDINONE |
Molecular Structure: | |
Formula: | C9H10BrN3O |
Molecular Weight: | 256.0992 |
Synonyms: | 1-(5-Bromopyrimidin-2-yl)-4-piperidinone; |
Density: | 1.592g/cm3 |
Boiling Point: | 420.3 °C at 760 mmHg |
Flash Point: | 208 °C |
PSA: | 46.09000 |
LogP: | 1.47340 |
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The 4-Piperidinone,1-(5-bromo-2-pyrimidinyl)-, with CAS registry number 914347-64-1, has the systematic name of 1-(5-bromopyrimidin-2-yl)piperidin-4-one. This chemical belongs to the following product category: Piperidine. And the chemical formula of this chemical is C9H10BrN3O.
Physical properties of 4-Piperidinone,1-(5-bromo-2-pyrimidinyl)-: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.17; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 46.09 Å2; (9)Index of Refraction: 1.6; (10)Molar Refractivity: 55.07 cm3; (11)Molar Volume: 160.8 cm3; (12)Polarizability: 21.83×10-24cm3; (13)Surface Tension: 60.2 dyne/cm; (14)Enthalpy of Vaporization: 67.41 kJ/mol; (15)Vapour Pressure: 2.85E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cnc(n1)N2CCC(=O)CC2)Br
(2)InChI: InChI=1/C9H10BrN3O/c10-7-5-11-9(12-6-7)13-3-1-8(14)2-4-13/h5-6H,1-4H2
(3)InChIKey: YMCZXCIBGNKAQX-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H10BrN3O/c10-7-5-11-9(12-6-7)13-3-1-8(14)2-4-13/h5-6H,1-4H2
(5)Std. InChIKey: YMCZXCIBGNKAQX-UHFFFAOYSA-N