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7464-84-8

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Basic Information
CAS No.: 7464-84-8
Name: 1,7-Dimethyl-3-isobutylxanthine
Article Data: 3
Molecular Structure:
Molecular Structure of 7464-84-8 (1,7-Dimethyl-3-isobutylxanthine)
Formula: C11H16N4O2
Molecular Weight: 236.2703
Synonyms: 1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione;1, 7-Dimethyl-3-isobutylxanthine;
Density: 1.3 g/cm3
Boiling Point: 427 °C at 760 mmHg
Flash Point: 212.1 °C
PSA: 61.82000
LogP: 0.08970
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Specification

The CAS register number of 1,7-Dimethyl-3-isobutylxanthine is 7464-84-8. It also can be called as 3-Isobutyl-1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione and the IUPAC name about this chemical is 1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione. The molecular formula about this chemical is C11H16N4O2 and molecular weight is 236.27.

Physical properties about 1,7-Dimethyl-3-isobutylxanthine are: (1)ACD/LogP: 1.28; (2)#H bond acceptors: 6; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 58.44Å2; (5)Index of Refraction: 1.625; (6)Molar Refractivity: 64.02 cm3; (7)Molar Volume: 180.8 cm3; (8)Polarizability: 25.38x10-24cm3; (9)Surface Tension: 46.7 dyne/cm; (10)Enthalpy of Vaporization: 68.19 kJ/mol; (11)Boiling Point: 427 °C at 760 mmHg; (12)Vapour Pressure: 1.69E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-isobutyl-1-methyl-3,7(9)-dihydro-purine-2,6-dione and iodomethane. This reaction will need reagent K2CO3 and solvent dimethylformamide. The reaction time is 3 hour(s) with reaction temperature of 35 °C. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2C)C)CC(C)C
(2)InChI: InChI=1/C11H16N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-7H,5H2,1-4H3
(3)InChIKey: GJZLMIMXCYMPSI-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C11H16N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-7H,5H2,1-4H3
(5)Std. InChIKey: GJZLMIMXCYMPSI-UHFFFAOYSA-N