ChemDiv1_004605
TL;DR: ChemDiv1_004605 (CAS 332046-01-2) is a chemical compound with molecular formula C21H17N3O5S and molecular weight 423.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-[[5-cyano-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
Also Known As: ChemDiv1_004605, BAS 00865690, benzyl 2-{[3-cyano-4-(2-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate, F0421-0008, A1936/0081441
| Molecular Formula | C21H17N3O5S |
|---|---|
| Molecular Weight | 423.09 g/mol |
| LogP | 3.41008 |
| Topological Polar Surface Area | 122.33 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 423.0889 |
| Heavy Atoms | 30 |
| Complexity | 1046.1074 |
Chemical Identifiers
| CAS Number | 332046-01-2 |
|---|---|
| SMILES | C1C(C(=C(NC1=O)SCC(=O)OCC2=CC=CC=C2)C#N)C3=CC=CC=C3[N+](=O)[O-] |
Product Overview
ChemDiv1_004605 (CAS 332046-01-2), with molecular formula C21H17N3O5S and molecular weight 423.09 g/mol. IUPAC: benzyl 2-[[5-cyano-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv1_004605
Property Insights of ChemDiv1_004605
The XLogP value of 3.41008 indicates that ChemDiv1_004605 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.33 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_004605. Following Lipinski's Rule of Five, ChemDiv1_004605 has 1 hydrogen bond donor(s) and 7 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 ChemDiv1_004605?
The CAS number of ChemDiv1_004605 is 332046-01-2.
What is the molecular formula of ChemDiv1_004605?
The molecular formula of ChemDiv1_004605 is C21H17N3O5S.
What is the molecular weight of ChemDiv1_004605?
The molecular weight of ChemDiv1_004605 is 423.09 g/mol.
Where can I buy ChemDiv1_004605?
You can request a quote for ChemDiv1_004605 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_004605?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_004605 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.