Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate
TL;DR: Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate (CAS 100622-41-1) is a chemical compound with molecular formula C13H16N2O3 and molecular weight 248.11609 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
Also Known As: Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate, Maybridge1_006058, N1,N3-Diethylpropane-1,3-diamine, 0236AA, 0237AA
Technical Specifications
| Molecular Formula | C13H16N2O3 |
| Molecular Weight | 248.11609 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 79.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 248.11609 Da |
| Heavy Atoms | 18 |
| Complexity | 498.0 |
| SMILES | CCOC(=O)C1=C(C(=O)NC(=C1)C(C)(C)C)C#N |
| InChIKey | ATDUMDBRIKHOSH-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate
Property Insights of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate. The TPSA of 79.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate. Following Lipinski's Rule of Five, Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate?
The CAS number of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate is 100622-41-1.
What is the molecular formula of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate?
The molecular formula of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate is C13H16N2O3.
What is the molecular weight of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate?
The molecular weight of Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate is 248.11609 g/mol.
Where can I buy Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate?
You can request a quote for Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate?
Yes, CoreyChem provides custom synthesis services for Ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.