1-Benzyltheobromine
TL;DR: 1-Benzyltheobromine (CAS 55247-90-0) is a chemical compound with molecular formula C14H14N4O2 and molecular weight 270.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzyl-3,7-dimethylpurine-2,6-dione
Also Known As: 1-Benzyltheobromine, Pentoxifylline EP Impurity I, 1-Benzyl-3,7-dimethylxanthine, Pentoxifylline Impurity I, ChemDiv2_003332
| Molecular Formula | C14H14N4O2 |
|---|---|
| Molecular Weight | 270.11 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 270.11166 |
| Heavy Atoms | 20 |
| Complexity | 408.0 |
Chemical Identifiers
| CAS Number | 55247-90-0 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)CC3=CC=CC=C3 |
| InChIKey | KPFVXQWJRIFFAH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Benzyltheobromine (CAS 55247-90-0), with molecular formula C14H14N4O2 and molecular weight 270.11 g/mol. IUPAC: 1-benzyl-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of 1-Benzyltheobromine
Property Insights of 1-Benzyltheobromine
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Benzyltheobromine. With a topological polar surface area (TPSA) of 58.4 Ų, 1-Benzyltheobromine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Benzyltheobromine 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-Benzyltheobromine?
The CAS number of 1-Benzyltheobromine is 55247-90-0.
What is the molecular formula of 1-Benzyltheobromine?
The molecular formula of 1-Benzyltheobromine is C14H14N4O2.
What is the molecular weight of 1-Benzyltheobromine?
The molecular weight of 1-Benzyltheobromine is 270.11 g/mol.
Where can I buy 1-Benzyltheobromine?
You can request a quote for 1-Benzyltheobromine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Benzyltheobromine?
Yes, KEHONG BIO provides custom synthesis services for 1-Benzyltheobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.