3-Isobutyl-1-methylxanthine
TL;DR: 3-Isobutyl-1-methylxanthine (CAS 28822-58-4) is a chemical compound with molecular formula C10H14N4O2 and molecular weight 222.11168 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Also Known As: IBMX, 3-Isobutyl-1-methylxanthine, isobutylmethylxanthine, Methylisobutylxanthine, Isobutyltheophylline
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C10H14N4O2 |
| Molecular Weight | 222.11168 g/mol |
| XLogP | 1.5 |
| Topological Polar Surface Area (TPSA) | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 222.11168 Da |
| Heavy Atoms | 16 |
| Complexity | 318.0 |
| SMILES | CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| InChIKey | APIXJSLKIYYUKG-UHFFFAOYSA-N |
Product Description
Applications: 3-Isobutyl-1-methylxanthine is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
3-Isobutyl-1-methylxanthine is a pharmaceutical intermediate identified by CAS number 28822-58-4 and the molecular formula C10H14N4O2 and a molecular weight of 222.11 g/mol. Synonyms include IBMX and 3-Isobutyl-1-methylxanthine.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 3-Isobutyl-1-methylxanthine
Property Insights of 3-Isobutyl-1-methylxanthine
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isobutyl-1-methylxanthine. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Isobutyl-1-methylxanthine. Following Lipinski's Rule of Five, 3-Isobutyl-1-methylxanthine has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-Isobutyl-1-methylxanthine?
The CAS number of 3-Isobutyl-1-methylxanthine is 28822-58-4.
What is the molecular formula of 3-Isobutyl-1-methylxanthine?
The molecular formula of 3-Isobutyl-1-methylxanthine is C10H14N4O2.
What is the molecular weight of 3-Isobutyl-1-methylxanthine?
The molecular weight of 3-Isobutyl-1-methylxanthine is 222.11168 g/mol.
What are the applications of 3-Isobutyl-1-methylxanthine?
3-Isobutyl-1-methylxanthine is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item...
Where can I buy 3-Isobutyl-1-methylxanthine?
You can request a quote for 3-Isobutyl-1-methylxanthine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Isobutyl-1-methylxanthine?
Yes, CoreyChem provides custom synthesis services for 3-Isobutyl-1-methylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.