CAS No.: 28822-58-4 — 3-Isobutyl-1-methylxanthine (3-异丁基-1-甲基黄嘌呤)

1. Primary Information

English name:	3-Isobutyl-1-methylxanthine
CAS No.:	28822-58-4
Molecular formula:	C₁₀H₁₄N₄O₂
Molecular weight:	222.24 g/mol
SMILES:	CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
Structural class:
Other identifiers:	1 Methyl 3 isobutylxanthine 1-Methyl-3-isobutylxanthine 3 Isobutyl 1 methylxanthine 3-Isobutyl-1-methylxanthine IBMX

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	HPLC≥99%	208	-20℃	in stock	-
Kehua Intelligence	50mg	≥99%	144	-20℃	in stock	-
Kehua Intelligence	250mg	≥99%	344	-20℃	in stock	-
Kehua Intelligence	1g	≥99%	1000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 0 0 0 0 0 0999 V2000 0.7497 -2.4962 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.4174 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -0.1704 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.4852 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 2.1553 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 2.2591 -0.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -0.0212 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 0.0412 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.9558 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 0.8637 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -1.4581 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 -1.2526 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.2421 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -0.3632 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -2.8115 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 2.9586 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 0.8751 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.8723 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 0.1423 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -1.2570 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -2.1302 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -1.3630 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 1.1482 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 2.1756 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 1.3301 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 2.4643 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -2.7697 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -3.3523 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -3.3564 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 4.0367 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 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)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)