1-Isobutyl-3methylxanthine
TL;DR: 1-Isobutyl-3methylxanthine (CAS 76054-34-7) is a chemical compound with molecular formula C10H14N4O2 and molecular weight 222.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-1-(2-methylpropyl)-7H-purine-2,6-dione
Also Known As: 1-isobutyl-3methylxanthine, 1-isobutyl-3-methylxanthine, 3-methyl-1-isobutylxanthine, 3-methyl-1-(2-methylpropyl)-7H-purine-2,6-dione, 3-Methyl-1-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C10H14N4O2 |
|---|---|
| Molecular Weight | 222.11 g/mol |
| LogP | 0.0793 |
| Topological Polar Surface Area | 72.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 222.11168 |
| Heavy Atoms | 16 |
| Complexity | 632.2869 |
Chemical Identifiers
| CAS Number | 76054-34-7 |
|---|---|
| SMILES | CC(C)CN1C(=O)C2=C(N=CN2)N(C1=O)C |
Product Overview
1-Isobutyl-3methylxanthine (CAS 76054-34-7), with molecular formula C10H14N4O2 and molecular weight 222.11 g/mol. IUPAC: 3-methyl-1-(2-methylpropyl)-7H-purine-2,6-dione.
Chemical Property Profile of 1-Isobutyl-3methylxanthine
Property Insights of 1-Isobutyl-3methylxanthine
The XLogP value of 0.0793 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Isobutyl-3methylxanthine. The TPSA of 72.68 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Isobutyl-3methylxanthine. Following Lipinski's Rule of Five, 1-Isobutyl-3methylxanthine 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
Frequently Asked Questions
What is the CAS number of 1-Isobutyl-3methylxanthine?
The CAS number of 1-Isobutyl-3methylxanthine is 76054-34-7.
What is the molecular formula of 1-Isobutyl-3methylxanthine?
The molecular formula of 1-Isobutyl-3methylxanthine is C10H14N4O2.
What is the molecular weight of 1-Isobutyl-3methylxanthine?
The molecular weight of 1-Isobutyl-3methylxanthine is 222.11 g/mol.
Where can I buy 1-Isobutyl-3methylxanthine?
You can request a quote for 1-Isobutyl-3methylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isobutyl-3methylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1-Isobutyl-3methylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.