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Name |
1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)- |
EINECS | N/A |
CAS No. | 149981-23-7 | Density | 1.26 g/cm3 |
PSA | 61.82000 | LogP | 1.28670 |
Solubility | N/A | Melting Point |
173-174 °C |
Formula | C16H16N4O2 | Boiling Point | 502.7 °C at 760 mmHg |
Molecular Weight | 296.329 | Flash Point | 257.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propenyl)- (9CI);3,7-Dimethyl-8-phenyl-1-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione;1-Allyl-3,7-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione;1-Allyl-3,7-dimethyl-8-phenyl-3,7-dihydro-purine-2,6-dione; |
Article Data | 1 |
The CAS registry number of 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)- is 149981-23-7. The IUPAC name is 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione. In addition, the molecular formula is C16H16N4O2 and the molecular weight is 296.32. It is a kind of white solid and belongs to the classes of All Inhibitors; Inhibitors; Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides.
Physical properties about 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)- are: (1)ACD/LogP: 1.52; (2)ACD/LogD (pH 5.5): 1.52; (3)ACD/LogD (pH 7.4): 1.52; (4)ACD/BCF (pH 5.5): 8.36; (5)ACD/BCF (pH 7.4): 8.36; (6)ACD/KOC (pH 5.5): 159.14; (7)ACD/KOC (pH 7.4): 159.14; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 58.44 Å2; (11)Index of Refraction: 1.644; (12)Molar Refractivity: 84.7 cm3; (13)Molar Volume: 233.6 cm3; (14)Polarizability: 33.58 ×10-24cm3; (15)Surface Tension: 49.1 dyne/cm; (16)Density: 1.26 g/cm3; (17)Flash Point: 257.8 °C; (18)Enthalpy of Vaporization: 77.18 kJ/mol; (19)Boiling Point: 502.7 °C at 760 mmHg; (20)Vapour Pressure: 3.1E-10 mmHg at 25°C.
Preparation of 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)-: it can be prepared by 3-iodo-propene and 3,7-dimethyl-8-phenylxanthine. This reaction will need reagent K2CO3 and solvent dimethylformamide. The reaction time is 4 hours at reaction temperature of 50 °C. The yield is about 85%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1nc(n(c1C(=O)N2C\C=C)C)c3ccccc3)C
(2)InChI: InChI=1/C16H16N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
(3)InChIKey: DKISSNPEWQAXRA-UHFFFAOYAA