IFLab1_000785
TL;DR: IFLab1_000785 (CAS 332045-86-0) is a chemical compound with molecular formula C15H13ClN2O3S and molecular weight 336.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(2-chlorophenyl)-5-cyano-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
Also Known As: IFLab1_000785, BAS 00865586, methyl 4-(2-chlorophenyl)-5-cyano-6-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate, methyl 4-(2-chlorophenyl)-5-cyano-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate, methyl 4-(2-chlorophenyl)-5-cyano-6-methylthio-2-oxo-1,3,4-trihydropyridine-3- carboxylate
| Molecular Formula | C15H13ClN2O3S |
|---|---|
| Molecular Weight | 336.03 g/mol |
| LogP | 2.44078 |
| Topological Polar Surface Area | 79.19 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 336.03354 |
| Heavy Atoms | 22 |
| Complexity | 696.27313 |
Chemical Identifiers
| CAS Number | 332045-86-0 |
|---|---|
| SMILES | COC(=O)C1C(C(=C(NC1=O)SC)C#N)C2=CC=CC=C2Cl |
Product Overview
IFLab1_000785 (CAS 332045-86-0), with molecular formula C15H13ClN2O3S and molecular weight 336.03 g/mol. IUPAC: methyl 4-(2-chlorophenyl)-5-cyano-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
Chemical Property Profile of IFLab1_000785
Property Insights of IFLab1_000785
The XLogP value of 2.44078 suggests moderate lipophilicity, balancing water solubility and membrane permeability for IFLab1_000785. The TPSA of 79.19 Ų falls within the moderate polarity range, balancing permeability and solubility for IFLab1_000785. Following Lipinski's Rule of Five, IFLab1_000785 has 1 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 IFLab1_000785?
The CAS number of IFLab1_000785 is 332045-86-0.
What is the molecular formula of IFLab1_000785?
The molecular formula of IFLab1_000785 is C15H13ClN2O3S.
What is the molecular weight of IFLab1_000785?
The molecular weight of IFLab1_000785 is 336.03 g/mol.
Where can I buy IFLab1_000785?
You can request a quote for IFLab1_000785 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_000785?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_000785 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.