1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)- supplier

Name
1-ALLYL-3,7-DIMETHYL-8-PHENYLXANTHINE
EINECS
CAS No. 149981-23-7
Article Data1
CAS DataBase
Density 1.26 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 61.82000
LogP 1.28670

1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)- Specification

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%.

1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)- can be prepared by 3-iodo-propene and 3,7-dimethyl-8-phenylxanthine

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

Product Name

1-ALLYL-3,7-DIMETHYL-8-PHENYLXANTHINE

1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)- Specification

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