Theophylline, 7-phenyl-
TL;DR: Theophylline, 7-phenyl- (CAS 960-61-2) is a chemical compound with molecular formula C13H12N4O2 and molecular weight 256.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7-phenylpurine-2,6-dione
Also Known As: Theophylline, 7-phenyl-, 7-Phenyl-1,3-dimethylxanthine, 1,3-Dimethyl-7-phenyl-1H-purine-2,6(3H,7H)-dione, 1,3-dimethyl-7-phenylpurine-2,6-dione, 3,7-Dihydro-7-phenyl-1,3-dimethyl-1H-purine-2,6-dione
| Molecular Formula | C13H12N4O2 |
|---|---|
| Molecular Weight | 256.10 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 256.09604 |
| Heavy Atoms | 19 |
| Complexity | 394.0 |
Chemical Identifiers
| CAS Number | 960-61-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C3=CC=CC=C3 |
| InChIKey | PKLJTMFBRDTQNH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theophylline, 7-phenyl- (CAS 960-61-2), with molecular formula C13H12N4O2 and molecular weight 256.10 g/mol. IUPAC: 1,3-dimethyl-7-phenylpurine-2,6-dione.
Chemical Property Profile of Theophylline, 7-phenyl-
Property Insights of Theophylline, 7-phenyl-
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 7-phenyl-. With a topological polar surface area (TPSA) of 58.4 Ų, Theophylline, 7-phenyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Theophylline, 7-phenyl- 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 Theophylline, 7-phenyl-?
The CAS number of Theophylline, 7-phenyl- is 960-61-2.
What is the molecular formula of Theophylline, 7-phenyl-?
The molecular formula of Theophylline, 7-phenyl- is C13H12N4O2.
What is the molecular weight of Theophylline, 7-phenyl-?
The molecular weight of Theophylline, 7-phenyl- is 256.10 g/mol.
Where can I buy Theophylline, 7-phenyl-?
You can request a quote for Theophylline, 7-phenyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 7-phenyl-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-phenyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.