1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
TL;DR: 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione (CAS 1086-06-2) 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.
1,3-dimethyl-7-pentylpurine-2,6-dione
Also Known As: 7-pentyl theophylline, Theophylline,7-pentyl-, 1,3-Dimethyl-7-amylxanthine, 1,3-dimethyl-7-pentylpurine-2,6-dione, 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C12H18N4O2 |
|---|---|
| Molecular Weight | 250.14 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 250.14297 |
| Heavy Atoms | 18 |
| Complexity | 347.0 |
Chemical Identifiers
| CAS Number | 1086-06-2 |
|---|---|
| SMILES | CCCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| InChIKey | HCUCUKHEABBVBB-UHFFFAOYSA-N |
Product Overview
1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione (CAS 1086-06-2), with molecular formula C12H18N4O2 and molecular weight 250.14 g/mol. IUPAC: 1,3-dimethyl-7-pentylpurine-2,6-dione.
Chemical Property Profile of 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
Property Insights of 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione. With a topological polar surface area (TPSA) of 58.4 Ų, 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Dimethyl-7-pentyl-3,7-dihydro-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 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione?
The CAS number of 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione is 1086-06-2.
What is the molecular formula of 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione?
The molecular formula of 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione is C12H18N4O2.
What is the molecular weight of 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione?
The molecular weight of 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione is 250.14 g/mol.
Where can I buy 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione?
You can request a quote for 1,3-Dimethyl-7-pentyl-3,7-dihydro-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 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.