Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
TL;DR: Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate (CAS 113858-98-3) is a chemical compound with molecular formula C16H14N2O2S and molecular weight 298.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate
Also Known As: ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate, 12K-312S, ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate, ethyl 5-cyano-6-(methylsulfanyl)-2-phenylpyridine-3-carboxylate, ethyl5-cyano-6-(methylsulfanyl)-2-phenylpyridine-3-carboxylate
| Molecular Formula | C16H14N2O2S |
|---|---|
| Molecular Weight | 298.08 g/mol |
| LogP | 3.51888 |
| Topological Polar Surface Area | 62.98 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 298.0776 |
| Heavy Atoms | 21 |
| Complexity | 693.41345 |
Chemical Identifiers
| CAS Number | 113858-98-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(N=C(C(=C1)C#N)SC)C2=CC=CC=C2 |
Product Overview
Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate (CAS 113858-98-3), with molecular formula C16H14N2O2S and molecular weight 298.08 g/mol. IUPAC: ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate.
Chemical Property Profile of Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
Property Insights of Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
The XLogP value of 3.51888 indicates that Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.98 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate. Following Lipinski's Rule of Five, Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate has 0 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 Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate?
The CAS number of Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate is 113858-98-3.
What is the molecular formula of Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate?
The molecular formula of Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate is C16H14N2O2S.
What is the molecular weight of Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate?
The molecular weight of Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate is 298.08 g/mol.
Where can I buy Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate?
You can request a quote for Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.