Name: 3-ISOBUTYL-1-METHYLXANTHINE
SKU: 28822-58-4

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Pharmaceutical (51)
Organic Chemicals (15)
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Basic Information

Molecular Structure:
CAS No.:	28822-58-4
Name:	3-ISOBUTYL-1-METHYLXANTHINE
Article Data:	5

Formula:	C₁₀H₁₄N₄O₂
Molecular Weight:	222.247
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;
EINECS:	249-259-3
Density:	1.278 g/cm³
Melting Point:	200-201 °C(lit.);
Boiling Point:	445.6 °C at 760 mmHg
Flash Point:	223.3 °C
Solubility:	DMSO: 1 M with gentle warming
Appearance:	off-white
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	24/25
PSA:	72.68000
LogP:	0.07930

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

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

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

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

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

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

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

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

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

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

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 35℃; for 3h;	78%

Raw Materials

64-18-6

Downstream Products

7464-84-8

132560-19-1

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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