7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate
TL;DR: 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate (CAS 51920-70-8) is a chemical compound with molecular formula C26H29N7O6 and molecular weight 535.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate
Also Known As: 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate, 7-Theophyllineethanol, alpha-(N-ethylnicotinoyloxyethylaminomethyl)-, nicotinate (ester), Theophylline, 7-(3-(N-ethyl-N-(2-hydroxyethyl)amino)-2-hydroxypropyl)-, dinicotinate (ester), 1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-{ethyl[2-(pyridine-3-carbonyloxy)ethyl]amino}propan-2-yl pyridine-3-carboxylate, 2-((3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-2-(nicotinoyloxy)propyl)(ethyl)amino)ethyl nicotinate
| Molecular Formula | C26H29N7O6 |
|---|---|
| Molecular Weight | 535.22 g/mol |
| LogP | 0.6282 |
| Topological Polar Surface Area | 143.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 535.21796 |
| Heavy Atoms | 39 |
| Complexity | 1562.9619 |
Chemical Identifiers
| CAS Number | 51920-70-8 |
|---|---|
| SMILES | CCN(CCOC(=O)C1=CN=CC=C1)CC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)OC(=O)C4=CN=CC=C4 |
Product Overview
7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate (CAS 51920-70-8), with molecular formula C26H29N7O6 and molecular weight 535.22 g/mol. IUPAC: 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate.
Chemical Property Profile of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate
Property Insights of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate
The XLogP value of 0.6282 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate. The TPSA of 143.44 Ų indicates high polarity, suggesting 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate has 0 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate?
The CAS number of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate is 51920-70-8.
What is the molecular formula of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate?
The molecular formula of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate is C26H29N7O6.
What is the molecular weight of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate?
The molecular weight of 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate is 535.22 g/mol.
Where can I buy 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate?
You can request a quote for 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate?
Yes, KEHONG BIO provides custom synthesis services for 7-(3-(N-Ethylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.