Product Name

  • Name

    3-ISOBUTYL-1-METHYLXANTHINE

  • EINECS 249-259-3
  • CAS No. 28822-58-4
  • Article Data5
  • CAS DataBase
  • Density 1.278 g/cm3
  • 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
  • Appearance off-white
  • Safety 24/25
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 28822-58-4 (3-ISOBUTYL-1-METHYLXANTHINE)
  • Hazard Symbols HarmfulXn
  • 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;
  • PSA 72.68000
  • LogP 0.07930

Synthetic route

7-Pivalyloxymethyl-1-methyl-3-isobutylxanthine
73018-01-6

7-Pivalyloxymethyl-1-methyl-3-isobutylxanthine

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
hydrolysis;76%
formic acid
64-18-6

formic acid

5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione
78033-18-8

5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
With sodium hydroxide 1.) reflux, 2 h, 2.) reflux, 45 min; Multistep reaction;
7-Benzyl-3-isobutyl-1-methylxanthine
58481-23-5

7-Benzyl-3-isobutyl-1-methylxanthine

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
With palladium dihydroxide In methanol
7-benzyl-1-methyl-3,7-dihydro-purine-2,6-dione
70404-25-0

7-benzyl-1-methyl-3,7-dihydro-purine-2,6-dione

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3 / dimethylformamide
2: HCONH4; Pd(OH)2 / methanol
View Scheme
1-methylxanthine
6136-37-4

1-methylxanthine

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 41 percent / Na2CO3 / dimethylformamide / 17 h
2: 91 percent
3: 76 percent / hydrolysis
View Scheme
1-methyl-7-<(pivaloyloxy)methyl>xanthine
69150-36-3

1-methyl-7-<(pivaloyloxy)methyl>xanthine

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 91 percent
2: 76 percent / hydrolysis
View Scheme
6-amino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione
58481-39-3

6-amino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
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
1-isobutyl-3-methyl-urea
38014-54-9

1-isobutyl-3-methyl-urea

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
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
1-isobutyl-3-methyl-5-nitroso-6-amino uracil
54052-67-4

1-isobutyl-3-methyl-5-nitroso-6-amino uracil

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Conditions
ConditionsYield
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
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

methyl iodide
74-88-4

methyl iodide

3-isobutyl-Paraxanthine
7464-84-8

3-isobutyl-Paraxanthine

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 35℃; for 3h;78%
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

allyl bromide
106-95-6

allyl bromide

7-Allyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
102284-67-3

7-Allyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 35℃; for 4h;72%
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

propargyl bromide
106-96-7

propargyl bromide

3-isobutyl-1-methyl-7-propargylxanthine
58481-31-5

3-isobutyl-1-methyl-7-propargylxanthine

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 35℃; for 24h;70%
2,2-dimethylpropyl bromide
630-17-1

2,2-dimethylpropyl bromide

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-(2,2-Dimethyl-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

7-(2,2-Dimethyl-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide 1.) 1 h, 2.) reflux, 8 h;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

tetramethyl ammoniumhydroxide
75-59-2

tetramethyl ammoniumhydroxide

C10H13N4O2(1-)*C4H12N(1+)

C10H13N4O2(1-)*C4H12N(1+)

Conditions
ConditionsYield
In methanol; N,N-dimethyl-formamide for 0.0833333h;
1,2,3,5-tetra-O-acetyl-D-ribofuranose
28708-32-9

1,2,3,5-tetra-O-acetyl-D-ribofuranose

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Acetic acid (2R,3R,4R,5R)-4-acetoxy-5-acetoxymethyl-2-(3-isobutyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-tetrahydro-furan-3-yl ester
215647-97-5

Acetic acid (2R,3R,4R,5R)-4-acetoxy-5-acetoxymethyl-2-(3-isobutyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-tetrahydro-furan-3-yl ester

Conditions
ConditionsYield
With benzenesulfonamide; trimethylsilyl trifluoromethanesulfonate; Me2SiCl 2.) 1,2-dichloroethane, 60 deg C, 2 h; Yield given. Multistep reaction;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

XCH2-p-Cl-C6H4

XCH2-p-Cl-C6H4

7-(4-chloro-benzyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
58481-29-1

7-(4-chloro-benzyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

XCH2Ph

XCH2Ph

7-Benzyl-3-isobutyl-1-methylxanthine
58481-23-5

7-Benzyl-3-isobutyl-1-methylxanthine

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

XCH2COOH

XCH2COOH

(3-isobutyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid
68006-09-7

(3-isobutyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

XCH2CHOHCH2OH

XCH2CHOHCH2OH

7-(2,3-Dihydroxy-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
132560-20-4

7-(2,3-Dihydroxy-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

XCH(OMe)2

XCH(OMe)2

7-Dimethoxymethyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
132560-17-9

7-Dimethoxymethyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

XCH2CH(OCH2)2

XCH2CH(OCH2)2

7-[1,3]Dioxolan-2-ylmethyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
132560-19-1

7-[1,3]Dioxolan-2-ylmethyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

X(CH2)2COOH

X(CH2)2COOH

3-(3-Isobutyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-propionic acid
132560-21-5

3-(3-Isobutyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-propionic acid

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

X(CH2)2CH(OEt)2

X(CH2)2CH(OEt)2

7-(3,3-Diethoxy-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
132560-18-0

7-(3,3-Diethoxy-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃;
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

1-methyl-3-isobutyl-8-bromoxanthine
63908-35-0

1-methyl-3-isobutyl-8-bromoxanthine

Conditions
ConditionsYield
With bromine; sodium acetate; acetic acid
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-benzyl-8-bromo-3-isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione
63908-34-9

7-benzyl-8-bromo-3-isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Br2; NaOAc; AcOH
2: K2CO3 / dimethylformamide
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-benzyl-8-cyclopentylamino-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

7-benzyl-8-cyclopentylamino-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: Br2; NaOAc; AcOH
2: K2CO3 / dimethylformamide
3: iPr2NEt / 1-methyl-pyrrolidin-2-one / 160 °C
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-benzyl-8-cyclohexylamino-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

7-benzyl-8-cyclohexylamino-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: Br2; NaOAc; AcOH
2: K2CO3 / dimethylformamide
3: iPr2NEt / 1-methyl-pyrrolidin-2-one / 160 °C
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

7-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) BSA, 2.) TMSOTf, Me2SiCl / 2.) 1,2-dichloroethane, 60 deg C, 2 h
2: NH3/MeOH
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-isobutyl-1-methyl-8-methylamino-3,7-dihydro-purine-2,6-dione

7-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-isobutyl-1-methyl-8-methylamino-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1.) BSA, 2.) TMSOTf, Me2SiCl / 2.) 1,2-dichloroethane, 60 deg C, 2 h
2: 71 percent / NCS
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-8-ethylamino-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

7-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-8-ethylamino-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1.) BSA, 2.) TMSOTf, Me2SiCl / 2.) 1,2-dichloroethane, 60 deg C, 2 h
2: 71 percent / NCS
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

8-Benzylamino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

8-Benzylamino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1.) BSA, 2.) TMSOTf, Me2SiCl / 2.) 1,2-dichloroethane, 60 deg C, 2 h
2: 71 percent / NCS
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

7-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)-8-chloro-1-methyl-3-isobutylxanthine
215647-99-7

7-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)-8-chloro-1-methyl-3-isobutylxanthine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) BSA, 2.) TMSOTf, Me2SiCl / 2.) 1,2-dichloroethane, 60 deg C, 2 h
2: 71 percent / NCS
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

3-isobutylparaxanthine-7-(13CH3)

3-isobutylparaxanthine-7-(13CH3)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dimethylformamide; methanol / 0.08 h
2: dimethylformamide; methanol / 2 h / Ambient temperature
View Scheme
3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
28822-58-4

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

1-methyl-7-propyl-3-isobutylxanthine
102284-66-2

1-methyl-7-propyl-3-isobutylxanthine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 70 percent / K2CO3 / dimethylformamide / 24 h / 35 °C
2: 83 percent / H2 / 10percent Pd/C / ethanol / 0.33 h / 2068.6 Torr
View Scheme

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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