Theobromine, 1-(2'-butenyl)-
TL;DR: Theobromine, 1-(2'-butenyl)- (CAS 65053-26-1) is a chemical compound with molecular formula C11H14N4O2 and molecular weight 234.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(E)-but-2-enyl]-3,7-dimethylpurine-2,6-dione
Also Known As: 1-Crotyl theobromine, 1-Butyl theobromine, Theobromine, 1-(2'-butenyl)-, 1- -3,7-dimethyl-1H-purine-2,6 -dione, 1-but-2-enyl-3,7-dimethylpurine-2,6-dione
| Molecular Formula | C11H14N4O2 |
|---|---|
| Molecular Weight | 234.11 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 234.11168 |
| Heavy Atoms | 17 |
| Complexity | 368.0 |
Chemical Identifiers
| CAS Number | 65053-26-1 |
|---|---|
| SMILES | C/C=C/CN1C(=O)C2=C(N=CN2C)N(C1=O)C |
| InChIKey | NEXDOZRNANHHKQ-SNAWJCMRSA-N |
Product Overview
Theobromine, 1-(2'-butenyl)- (CAS 65053-26-1), with molecular formula C11H14N4O2 and molecular weight 234.11 g/mol. IUPAC: 1-[(E)-but-2-enyl]-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of Theobromine, 1-(2'-butenyl)-
Property Insights of Theobromine, 1-(2'-butenyl)-
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theobromine, 1-(2'-butenyl)-. With a topological polar surface area (TPSA) of 58.4 Ų, Theobromine, 1-(2'-butenyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Theobromine, 1-(2'-butenyl)- 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 Theobromine, 1-(2'-butenyl)-?
The CAS number of Theobromine, 1-(2'-butenyl)- is 65053-26-1.
What is the molecular formula of Theobromine, 1-(2'-butenyl)-?
The molecular formula of Theobromine, 1-(2'-butenyl)- is C11H14N4O2.
What is the molecular weight of Theobromine, 1-(2'-butenyl)-?
The molecular weight of Theobromine, 1-(2'-butenyl)- is 234.11 g/mol.
Where can I buy Theobromine, 1-(2'-butenyl)-?
You can request a quote for Theobromine, 1-(2'-butenyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theobromine, 1-(2'-butenyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theobromine, 1-(2'-butenyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.