1H-Purine-2,6-dione,3,9-dihydro-1-methyl-3-(2-methylpropyl)- (28822-58-4)

The 3-Isobutyl-1-methylxanthine, with the CAS registry number 28822-58-4, is also known as 3,7-Dihydro-3-isobutyl-1-methyl-1H-purine-2,6-dione. It belongs to the product categories of All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 249-259-3. This chemical's molecular formula is C₁₀H₁₄N₄O₂ and molecular weight is 222.24. Its IUPAC name and systematic name are the same which is called 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione. This chemical which can be used as a nonspecific inhibitor of phosphodiesterases is white needles with yellow cast. What's more. its classification codes are Enzyme Inhibitors; Mutation data; Phosphodiesterase inhibitors. When you are using this chemical, please be cautious about it, this chemical may cause damage to health. In addition, it is harmful if swallowed and is toxic in contact with skin and if swallowed.

Physical properties of 3-Isobutyl-1-methylxanthine: (1)ACD/LogP: 1.24; (2)ACD/LogD (pH 5.5): 1.23; (3)ACD/LogD (pH 7.4): 1.21; (4)ACD/BCF (pH 5.5): 5.11; (5)ACD/BCF (pH 7.4): 4.85; (6)ACD/KOC (pH 5.5): 111.81; (7)ACD/KOC (pH 7.4): 106.14; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.569; (12)Molar Refractivity: 56.99 cm³; (13)Molar Volume: 173.8 cm³; (14)Surface Tension: 53.6 dyne/cm; (15)Density: 1.278 g/cm³; (16)Flash Point: 223.3 °C; (17)Melting Point: 200-201 °C(lit.); (18)Enthalpy of Vaporization: 70.36 kJ/mol ; (19)Boiling Point: 445.6 °C at 760 mmHg; (20)Vapour Pressure: 3.89E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-propionic acid 3-isobutyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester. This reaction will need hydrolysis. The yield is about 76%.

Uses of 3-Isobutyl-1-methylxanthine: it can be used to produce 7-allyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione at temperature of 35 °C. This reaction will need reagent K₂CO₃ and solvent dimethylformamide with reaction time of 4 hours. The yield is about 72%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
(2)InChI: InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
(3)InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N