8-(alpha-(Nicotinoyloxy)-aethyl)-coffein
TL;DR: 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein (CAS 56021-87-5) is a chemical compound with molecular formula C16H17N5O4 and molecular weight 343.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate
Also Known As: 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein, 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein [German], 8-[alpha-(nicotinoyloxy)-ethyl]-caffeine, 1-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl pyridine-3-carboxylate, 3-Pyridinecarboxylic acid, 1-(2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)ethyl ester
| Molecular Formula | C16H17N5O4 |
|---|---|
| Molecular Weight | 343.13 g/mol |
| LogP | 0.2837 |
| Topological Polar Surface Area | 101.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 343.12805 |
| Heavy Atoms | 25 |
| Complexity | 1077.8286 |
Chemical Identifiers
| CAS Number | 56021-87-5 |
|---|---|
| SMILES | CC(C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)OC(=O)C3=CN=CC=C3 |
Product Overview
8-(alpha-(Nicotinoyloxy)-aethyl)-coffein (CAS 56021-87-5), with molecular formula C16H17N5O4 and molecular weight 343.13 g/mol. IUPAC: 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate.
Chemical Property Profile of 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein
Property Insights of 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein
The XLogP value of 0.2837 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein. The TPSA of 101.01 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein. Following Lipinski's Rule of Five, 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein has 0 hydrogen bond donor(s) and 6 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-(alpha-(Nicotinoyloxy)-aethyl)-coffein?
The CAS number of 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein is 56021-87-5.
What is the molecular formula of 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein?
The molecular formula of 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein is C16H17N5O4.
What is the molecular weight of 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein?
The molecular weight of 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein is 343.13 g/mol.
Where can I buy 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein?
You can request a quote for 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein?
Yes, KEHONG BIO provides custom synthesis services for 8-(alpha-(Nicotinoyloxy)-aethyl)-coffein and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.