7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)
TL;DR: 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) (CAS 51920-68-4) is a chemical compound with molecular formula C23H23N7O5 and molecular weight 477.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate
Also Known As: 7-(3-(N-Methylnicotinamidomethyl)-2-hydroxypropyl)theophylline nicotinate, 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester), Purineethanol, 1,3-dimethyl-2,6-dioxo-alpha-(N-methylnicotinamidomethyl)-, nicotinate, 1,3-dimethyl-7-[2-3- propyl]-1h-purine-2,6 -dione, 1,3-Dimethyl-7-[2- -3- propyl]-1H-purine-2,6 -dione
| Molecular Formula | C23H23N7O5 |
|---|---|
| Molecular Weight | 477.18 g/mol |
| LogP | 0.2215 |
| Topological Polar Surface Area | 134.21 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 477.17606 |
| Heavy Atoms | 35 |
| Complexity | 1491.9713 |
Chemical Identifiers
| CAS Number | 51920-68-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)C(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4 |
Product Overview
7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) (CAS 51920-68-4), with molecular formula C23H23N7O5 and molecular weight 477.18 g/mol. IUPAC: [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate.
Chemical Property Profile of 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)
Property Insights of 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)
The XLogP value of 0.2215 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester). The TPSA of 134.21 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester). Following Lipinski's Rule of Five, 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) has 0 hydrogen bond donor(s) and 8 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 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)?
The CAS number of 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) is 51920-68-4.
What is the molecular formula of 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)?
The molecular formula of 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) is C23H23N7O5.
What is the molecular weight of 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)?
The molecular weight of 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) is 477.18 g/mol.
Where can I buy 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)?
You can request a quote for 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)?
Yes, KEHONG BIO provides custom synthesis services for 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.