1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
TL;DR: 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione (CAS 63906-57-0) is a chemical compound with molecular formula C11H14N4O2 and molecular weight 234.11168 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-but-2-enyl-3,7-dimethylpurine-2,6-dione
Also Known As: 1-Butyl theobromine, 1-Crotyl theobromine, NCIOpen2_003858, Theobromine, 1-(2'-butenyl)-, 1-but-2-enyl-3,7-dimethylpurine-2,6-dione
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H14N4O2 |
| Molecular Weight | 234.11168 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 234.11168 Da |
| Heavy Atoms | 17 |
| Complexity | 368.0 |
| SMILES | CC=CCN1C(=O)C2=C(N=CN2C)N(C1=O)C |
| InChIKey | NEXDOZRNANHHKQ-UHFFFAOYSA-N |
Chemical Property Profile of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
Property Insights of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione. With a topological polar surface area (TPSA) of 58.4 Ų, 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-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
What is the CAS number of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione?
The CAS number of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione is 63906-57-0.
What is the molecular formula of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione?
The molecular formula of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione is C11H14N4O2.
What is the molecular weight of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione?
The molecular weight of 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione is 234.11168 g/mol.
Where can I buy 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione?
You can request a quote for 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione?
Yes, CoreyChem provides custom synthesis services for 1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.