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752222-83-6

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Basic Information
CAS No.: 752222-83-6
Name: CVT-6883
Article Data: 5
Molecular Structure:
Molecular Structure of 752222-83-6 (CVT-6883)
Formula: C21H21F3N6O2
Molecular Weight: 446.432
Synonyms: 1H-Purine-2,6-dione,3-ethyl-3,7-dihydro-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-yl]-(9CI);CVT 6883;
EINECS: 200-258-5
Density: 1.44 g/cm3
Boiling Point: 538.4 °C at 760 mmHg
Flash Point: 279.4 °C
PSA: 90.50000
LogP: 3.24680
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Specification

The cas register number of 3-Ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,8H)-dione is 8023-93-6. It also can be called as 3-Ethyl-1-propyl-8-{1-[3-(trifluoromethyl)benzyl]-1H-pyrazol-4-yl}-3,8-dihydro-1H-purine-2,6-dione and the Systematic name about this chemical is 1H-purine-2,6-dione, 3-ethyl-3,8-dihydro-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-yl]-.

Physical properties about 3-Ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,8H)-dione are: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 2.37; (6)ACD/BCF (pH 7.4): 2.37; (7)ACD/KOC (pH 5.5): 64.44; (8)ACD/KOC (pH 7.4): 64.49; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 83.16Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 111.64 cm3; (15)Molar Volume: 309.6 cm3; (16)Surface Tension: 48.9 dyne/cm; (17)Density: 1.44 g/cm3; (18)Flash Point: 279.4 °C; (19)Enthalpy of Vaporization: 81.56 kJ/mol; (20)Boiling Point: 538.4 °C at 760 mmHg; (21)Vapour Pressure: 1.16E-11 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: CCCn1c(=O)c2=NC(N=c2n(c1=O)CC)c3cnn(c3)Cc4cccc(c4)C(F)(F)F
2.InChI: InChI=1/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12,17H,3-4,8,11H2,1-2H3
3.InChIKey: WDGFWZYVYUXIMM-UHFFFAOYAQ
4.Std. InChI: InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12,17H,3-4,8,11H2,1-2H3