ChemDiv1_020848
TL;DR: ChemDiv1_020848 (CAS 5691-34-9) is a chemical compound with molecular formula C22H18ClN3O3S and molecular weight 439.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-acetyl-4-(4-chlorophenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1,4-dihydropyridine-3-carbonitrile
Also Known As: ChemDiv1_020848, 5-acetyl-4-(4-chlorophenyl)-2-({3-nitrobenzyl}sulfanyl)-6-methyl-1,4-dihydro-3-pyridinecarbonitrile, A1709/0072845, 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1,4-dihydropyridine-3-carbonitrile, 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-[(3-nitrobenzyl)sulfanyl]-1,4-dihydropyridine-3-carbonitrile
| Molecular Formula | C22H18ClN3O3S |
|---|---|
| Molecular Weight | 439.08 g/mol |
| LogP | 5.46658 |
| Topological Polar Surface Area | 96.03 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 439.07574 |
| Heavy Atoms | 30 |
| Complexity | 1117.1929 |
Chemical Identifiers
| CAS Number | 5691-34-9 |
|---|---|
| SMILES | CC1=C(C(C(=C(N1)SCC2=CC(=CC=C2)[N+](=O)[O-])C#N)C3=CC=C(C=C3)Cl)C(=O)C |
Product Overview
ChemDiv1_020848 (CAS 5691-34-9), with molecular formula C22H18ClN3O3S and molecular weight 439.08 g/mol. IUPAC: 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1,4-dihydropyridine-3-carbonitrile.
Chemical Property Profile of ChemDiv1_020848
Property Insights of ChemDiv1_020848
The XLogP value of 5.46658 indicates that ChemDiv1_020848 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.03 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_020848. Following Lipinski's Rule of Five, ChemDiv1_020848 has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_020848?
The CAS number of ChemDiv1_020848 is 5691-34-9.
What is the molecular formula of ChemDiv1_020848?
The molecular formula of ChemDiv1_020848 is C22H18ClN3O3S.
What is the molecular weight of ChemDiv1_020848?
The molecular weight of ChemDiv1_020848 is 439.08 g/mol.
Where can I buy ChemDiv1_020848?
You can request a quote for ChemDiv1_020848 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_020848?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_020848 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.