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Cas Database |
| Name |
3-Isobutyl-1-methylxanthine |
EINECS | 249-259-3 |
| CAS No. | 28822-58-4 | Density | 1.278 g/cm3 |
| PSA | 72.68000 | LogP | 0.07930 |
| Solubility | DMSO: 1 M with gentle warming | Melting Point |
200-201 °C(lit.); |
| Formula | C10H14N4O2 | Boiling Point | 445.6 °C at 760 mmHg |
| Molecular Weight | 222.247 | Flash Point | 223.3 °C |
| Transport Information | N/A | Appearance | off-white |
| Safety | 24/25 | Risk Codes | 22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
1H-Purine-2,6-dione,3,7-dihydro-1-methyl-3-(2-methylpropyl)- (9CI);Xanthine, 3-isobutyl-1-methyl-(8CI);1-Methyl-3-isobutylxanthine;3-Isobutyl-1-methylxanthine;IBMX;IMX;Isobutylmethylxanthine;Methylisobutylxanthine;NSC 165960;SC 2964; |
Article Data | 5 |
3-Isobutyl-1-methylxanthine Synthetic route
- 73018-01-6
7-Pivalyloxymethyl-1-methyl-3-isobutylxanthine
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| hydrolysis; | 76% |
- 64-18-6
formic acid
- 78033-18-8
5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| With sodium hydroxide 1.) reflux, 2 h, 2.) reflux, 45 min; Multistep reaction; |
- 58481-23-5
7-Benzyl-3-isobutyl-1-methylxanthine
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| With palladium dihydroxide In methanol |
- 70404-25-0
7-benzyl-1-methyl-3,7-dihydro-purine-2,6-dione
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: K2CO3 / dimethylformamide 2: HCONH4; Pd(OH)2 / methanol View Scheme |
- 6136-37-4
1-methylxanthine
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 41 percent / Na2CO3 / dimethylformamide / 17 h 2: 91 percent 3: 76 percent / hydrolysis View Scheme |
- 69150-36-3
1-methyl-7-<(pivaloyloxy)methyl>xanthine
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 91 percent 2: 76 percent / hydrolysis View Scheme |
- 58481-39-3
6-amino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: NaNO2, AcOH / H2O / 2 h / Ambient temperature 2: Na2S2O4, 25percent aq. NH4OH / 20 - 50 °C 3: 2.) 2.2 M aq. NaOH / 1.) reflux, 2 h, 2.) reflux, 45 min View Scheme |
- 38014-54-9
1-isobutyl-3-methyl-urea
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 1.) acetic anhydride, 2.) 10percent aq. NaOH / 1.) 70 deg C, 2 h, 2.) from 20 to 70 deg C, 1 h 2: NaNO2, AcOH / H2O / 2 h / Ambient temperature 3: Na2S2O4, 25percent aq. NH4OH / 20 - 50 °C 4: 2.) 2.2 M aq. NaOH / 1.) reflux, 2 h, 2.) reflux, 45 min View Scheme |
- 54052-67-4
1-isobutyl-3-methyl-5-nitroso-6-amino uracil
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Na2S2O4, 25percent aq. NH4OH / 20 - 50 °C 2: 2.) 2.2 M aq. NaOH / 1.) reflux, 2 h, 2.) reflux, 45 min View Scheme |
- 28822-58-4
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
- 74-88-4
methyl iodide
- 7464-84-8
3-isobutyl-Paraxanthine
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 35℃; for 3h; | 78% |
3-Isobutyl-1-methylxanthine Specification
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
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