Pyrazine, 2-propyl- (18138-03-9)

The 2-Propylpyrazine, with the cas registry number 18138-03-9 and EINECS registry number 242-023-0, is also called 2-Propyl-1,4-diazine. It belongs to the product category of Pyrazine Flavor. And the molecular formula of the chemical is C₇H₁₀N₂. When you are dealing with the chemical, be cautious not to contact with skin and eyes.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 5.19; (6)ACD/BCF (pH 7.4): 5.19; (7)ACD/KOC (pH 5.5): 113.08; (8)ACD/KOC (pH 7.4): 113.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.78 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 36.61 cm³; (15)Molar Volume: 125.2 cm³; (16)Polarizability: 14.51×10^-24cm³; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 0.975 g/cm³; (19)Flash Point: 65.4 °C; (20)Enthalpy of Vaporization: 39.61 kJ/mol; (21)Boiling Point: 176.8 °C at 760 mmHg; (22)Vapour Pressure: 1.45 mmHg at 25°C.

Preparation of 2-Propylpyrazine: This chemical can be prepared by chloro-pyrazine and propylmagnesium chloride. The reaction will need reagent 1,3-bis(diphenylphosphino)propanedichloronickel(II), and the menstruum diethyl ether. The reaction time is 18 hours with heating, and the yield is about 55%. 

Uses of 2-Propylpyrazine: It can react to produce 2-propylpyrazine 4-oxide and 2-propylpyrazine 1-oxide. This reaction will need reagent 90% H₂O₂, maleic anhydride, and the menstruum CH₂Cl₂. The yield is about 20%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1ccnc(c1)CCC
(2)InChI: InChI=1/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3
(3)InChIKey: DJLLTFRHLPVCEL-UHFFFAOYAZ