Theophylline, 7-(3-nicotinamidopropyl)-
TL;DR: Theophylline, 7-(3-nicotinamidopropyl)- (CAS 70454-27-2) is a chemical compound with molecular formula C16H18N6O3 and molecular weight 342.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]pyridine-3-carboxamide
Also Known As: 7-(3-Nicotinamidopropyl)theophylline, Theophylline, 7-(3-nicotinamidopropyl)-, 7-[3-(Nicotinoylamino)propyl]theophyline, 5-26-14-00028 (Beilstein Handbook Reference), N-[3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propyl]pyridine-3-carboxamide
| Molecular Formula | C16H18N6O3 |
|---|---|
| Molecular Weight | 342.14 g/mol |
| LogP | -0.3512 |
| Topological Polar Surface Area | 103.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 342.14404 |
| Heavy Atoms | 25 |
| Complexity | 1031.6901 |
Chemical Identifiers
| CAS Number | 70454-27-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC(=O)C3=CN=CC=C3 |
Product Overview
Theophylline, 7-(3-nicotinamidopropyl)- (CAS 70454-27-2), with molecular formula C16H18N6O3 and molecular weight 342.14 g/mol. IUPAC: N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]pyridine-3-carboxamide.
Chemical Property Profile of Theophylline, 7-(3-nicotinamidopropyl)-
Property Insights of Theophylline, 7-(3-nicotinamidopropyl)-
The XLogP value of -0.3512 indicates that Theophylline, 7-(3-nicotinamidopropyl)- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 103.81 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 7-(3-nicotinamidopropyl)-. Following Lipinski's Rule of Five, Theophylline, 7-(3-nicotinamidopropyl)- has 1 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, 7-(3-nicotinamidopropyl)-?
The CAS number of Theophylline, 7-(3-nicotinamidopropyl)- is 70454-27-2.
What is the molecular formula of Theophylline, 7-(3-nicotinamidopropyl)-?
The molecular formula of Theophylline, 7-(3-nicotinamidopropyl)- is C16H18N6O3.
What is the molecular weight of Theophylline, 7-(3-nicotinamidopropyl)-?
The molecular weight of Theophylline, 7-(3-nicotinamidopropyl)- is 342.14 g/mol.
Where can I buy Theophylline, 7-(3-nicotinamidopropyl)-?
You can request a quote for Theophylline, 7-(3-nicotinamidopropyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 7-(3-nicotinamidopropyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-(3-nicotinamidopropyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.