Theophylline, compd. with nicotinamide
TL;DR: Theophylline, compd. with nicotinamide (CAS 42581-41-9) is a chemical compound with molecular formula C13H14N6O3 and molecular weight 302.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7H-purine-2,6-dione;pyridine-3-carboxamide
Also Known As: Theophylline nicotinamide, Theophyllin nikotinsaureamid, Theophylline, compd. with nicotinamide, Theophyllin nikotinsaureamid [German], 1,3-dimethyl-7H-purine-2,6-dione; pyridine-3-carboxamide
| Molecular Formula | C13H14N6O3 |
|---|---|
| Molecular Weight | 302.11 g/mol |
| LogP | -0.8592 |
| Topological Polar Surface Area | 128.66 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 302.11273 |
| Heavy Atoms | 22 |
| Complexity | 922.3387 |
Chemical Identifiers
| CAS Number | 42581-41-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC(=CN=C1)C(=O)N |
Product Overview
Theophylline, compd. with nicotinamide (CAS 42581-41-9), with molecular formula C13H14N6O3 and molecular weight 302.11 g/mol. IUPAC: 1,3-dimethyl-7H-purine-2,6-dione;pyridine-3-carboxamide.
Chemical Property Profile of Theophylline, compd. with nicotinamide
Property Insights of Theophylline, compd. with nicotinamide
The XLogP value of -0.8592 indicates that Theophylline, compd. with nicotinamide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 128.66 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, compd. with nicotinamide. Following Lipinski's Rule of Five, Theophylline, compd. with nicotinamide has 2 hydrogen bond donor(s) and 5 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, compd. with nicotinamide?
The CAS number of Theophylline, compd. with nicotinamide is 42581-41-9.
What is the molecular formula of Theophylline, compd. with nicotinamide?
The molecular formula of Theophylline, compd. with nicotinamide is C13H14N6O3.
What is the molecular weight of Theophylline, compd. with nicotinamide?
The molecular weight of Theophylline, compd. with nicotinamide is 302.11 g/mol.
Where can I buy Theophylline, compd. with nicotinamide?
You can request a quote for Theophylline, compd. with nicotinamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, compd. with nicotinamide?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, compd. with nicotinamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.