1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
TL;DR: 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione (CAS 1143-30-2) is a chemical compound with molecular formula C11H16N4O2 and molecular weight 236.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butyl-3,7-dimethylpurine-2,6-dione
Also Known As: 1-Butyltheobromine, Theobromine, 1-butyl-, 1-n-Butyl-3,7-dimethylxanthine, n-Butyltheobromin, 1-butyl-3,7-dimethylpurine-2,6-dione
| Molecular Formula | C11H16N4O2 |
|---|---|
| Molecular Weight | 236.13 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 236.12732 |
| Heavy Atoms | 17 |
| Complexity | 333.0 |
Chemical Identifiers
| CAS Number | 1143-30-2 |
|---|---|
| SMILES | CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C |
| InChIKey | ZCUPBJOZMPROIJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione (CAS 1143-30-2), with molecular formula C11H16N4O2 and molecular weight 236.13 g/mol. IUPAC: 1-butyl-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Property Insights of 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione. With a topological polar surface area (TPSA) of 58.4 Ų, 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione 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-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione?
The CAS number of 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione is 1143-30-2.
What is the molecular formula of 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione?
The molecular formula of 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione is C11H16N4O2.
What is the molecular weight of 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione?
The molecular weight of 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione is 236.13 g/mol.
Where can I buy 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione?
You can request a quote for 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.