8-苯基茶碱
TL;DR: 8-苯基茶碱 (CAS 961-45-5) 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.
8-苯基茶碱
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Also Known As: 8-Phenyltheophylline, 1,3-Dimethyl-8-phenylxanthine, Theophylline, 8-phenyl-, 8-Phenyl-1,3-dimethylxanthine, 8-PHENYL THEOPHYLLINE
| Molecular Formula | C13H12N4O2 |
|---|---|
| Molecular Weight | 256.10 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 256.09604 |
| Heavy Atoms | 19 |
| Complexity | 394.0 |
Chemical Identifiers
| CAS Number | 961-45-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3 |
| InChIKey | PJFMAVHETLRJHJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-苯基茶碱 (CAS 961-45-5), with molecular formula C13H12N4O2 and molecular weight 256.10 g/mol. IUPAC: 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione.
Chemical Property Profile of 8-苯基茶碱
Property Insights of 8-苯基茶碱
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-苯基茶碱. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-苯基茶碱. Following Lipinski's Rule of Five, 8-苯基茶碱 has 1 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 8-苯基茶碱?
The CAS number of 8-苯基茶碱 is 961-45-5.
What is the molecular formula of 8-苯基茶碱?
The molecular formula of 8-苯基茶碱 is C13H12N4O2.
What is the molecular weight of 8-苯基茶碱?
The molecular weight of 8-苯基茶碱 is 256.10 g/mol.
Where can I buy 8-苯基茶碱?
You can request a quote for 8-苯基茶碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-苯基茶碱?
Yes, KEHONG BIO provides custom synthesis services for 8-苯基茶碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.