1-Isoamyl-3,7-dimethylxanthine
TL;DR: 1-Isoamyl-3,7-dimethylxanthine (CAS 1024-65-3) is a chemical compound with molecular formula C12H18N4O2 and molecular weight 250.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione
Also Known As: 1-Isoamyltheobromine, 1-Isoamyl theobromine, 1-Isoamyl-3,7-dimethylxanthine, Theobromine, 1-isopentyl-, 1-ISOPENTYLTHEOBROMINE
| Molecular Formula | C12H18N4O2 |
|---|---|
| Molecular Weight | 250.14 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.14297 |
| Heavy Atoms | 18 |
| Complexity | 358.0 |
Chemical Identifiers
| CAS Number | 1024-65-3 |
|---|---|
| SMILES | CC(C)CCN1C(=O)C2=C(N=CN2C)N(C1=O)C |
| InChIKey | VLJKEQVJDMCCRE-UHFFFAOYSA-N |
Product Overview
1-Isoamyl-3,7-dimethylxanthine (CAS 1024-65-3), with molecular formula C12H18N4O2 and molecular weight 250.14 g/mol. IUPAC: 3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione.
Chemical Property Profile of 1-Isoamyl-3,7-dimethylxanthine
Property Insights of 1-Isoamyl-3,7-dimethylxanthine
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Isoamyl-3,7-dimethylxanthine. With a topological polar surface area (TPSA) of 58.4 Ų, 1-Isoamyl-3,7-dimethylxanthine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isoamyl-3,7-dimethylxanthine has 0 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-Isoamyl-3,7-dimethylxanthine?
The CAS number of 1-Isoamyl-3,7-dimethylxanthine is 1024-65-3.
What is the molecular formula of 1-Isoamyl-3,7-dimethylxanthine?
The molecular formula of 1-Isoamyl-3,7-dimethylxanthine is C12H18N4O2.
What is the molecular weight of 1-Isoamyl-3,7-dimethylxanthine?
The molecular weight of 1-Isoamyl-3,7-dimethylxanthine is 250.14 g/mol.
Where can I buy 1-Isoamyl-3,7-dimethylxanthine?
You can request a quote for 1-Isoamyl-3,7-dimethylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isoamyl-3,7-dimethylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1-Isoamyl-3,7-dimethylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.