Theophylline, 8-(o-chloroanilino)-
TL;DR: Theophylline, 8-(o-chloroanilino)- (CAS 5429-34-5) is a chemical compound with molecular formula C13H12ClN5O2 and molecular weight 305.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(2-chloroanilino)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-(o-Chloroanilino)theophylline, Theophylline, 8-(o-chloroanilino)-, 8-(o-Chlorophenylamino)theophylline, 8-(2-chloroanilino)-1,3-dimethyl-7H-purine-2,6-dione, 1H-Purine-2,6-dione, 8-((2-chlorophenyl)amino)-3,7-dihydro-1,3-dimethyl-
| Molecular Formula | C13H12ClN5O2 |
|---|---|
| Molecular Weight | 305.07 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 81.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 305.06796 |
| Heavy Atoms | 21 |
| Complexity | 448.0 |
Chemical Identifiers
| CAS Number | 5429-34-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NC3=CC=CC=C3Cl |
| InChIKey | WNYQXOIYVOXWAJ-UHFFFAOYSA-N |
Product Overview
Theophylline, 8-(o-chloroanilino)- (CAS 5429-34-5), with molecular formula C13H12ClN5O2 and molecular weight 305.07 g/mol. IUPAC: 8-(2-chloroanilino)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of Theophylline, 8-(o-chloroanilino)-
Property Insights of Theophylline, 8-(o-chloroanilino)-
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-(o-chloroanilino)-. The TPSA of 81.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 8-(o-chloroanilino)-. Following Lipinski's Rule of Five, Theophylline, 8-(o-chloroanilino)- has 2 hydrogen bond donor(s) and 4 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, 8-(o-chloroanilino)-?
The CAS number of Theophylline, 8-(o-chloroanilino)- is 5429-34-5.
What is the molecular formula of Theophylline, 8-(o-chloroanilino)-?
The molecular formula of Theophylline, 8-(o-chloroanilino)- is C13H12ClN5O2.
What is the molecular weight of Theophylline, 8-(o-chloroanilino)-?
The molecular weight of Theophylline, 8-(o-chloroanilino)- is 305.07 g/mol.
Where can I buy Theophylline, 8-(o-chloroanilino)-?
You can request a quote for Theophylline, 8-(o-chloroanilino)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 8-(o-chloroanilino)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-(o-chloroanilino)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.