ChemDiv1_028973
TL;DR: ChemDiv1_028973 (CAS 299200-86-5) is a chemical compound with molecular formula C22H18N4O5S and molecular weight 450.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-acetyl-6-methyl-4-(2-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-1,4-dihydropyridine-3-carbonitrile
Also Known As: ChemDiv1_028973, MixCom3_000181, A0130/0005698, 5-acetyl-6-methyl-2-[(4-nitrobenzyl)sulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile, 5-Acetyl-6-methyl-2-((4-nitrobenzyl)thio)-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
| Molecular Formula | C22H18N4O5S |
|---|---|
| Molecular Weight | 450.10 g/mol |
| LogP | 4.72138 |
| Topological Polar Surface Area | 139.17 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 450.0998 |
| Heavy Atoms | 32 |
| Complexity | 1211.5721 |
Chemical Identifiers
| CAS Number | 299200-86-5 |
|---|---|
| SMILES | CC1=C(C(C(=C(N1)SCC2=CC=C(C=C2)[N+](=O)[O-])C#N)C3=CC=CC=C3[N+](=O)[O-])C(=O)C |
Product Overview
ChemDiv1_028973 (CAS 299200-86-5), with molecular formula C22H18N4O5S and molecular weight 450.10 g/mol. IUPAC: 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-1,4-dihydropyridine-3-carbonitrile.
Chemical Property Profile of ChemDiv1_028973
Property Insights of ChemDiv1_028973
The XLogP value of 4.72138 indicates that ChemDiv1_028973 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.17 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_028973. Following Lipinski's Rule of Five, ChemDiv1_028973 has 1 hydrogen bond donor(s) and 8 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_028973?
The CAS number of ChemDiv1_028973 is 299200-86-5.
What is the molecular formula of ChemDiv1_028973?
The molecular formula of ChemDiv1_028973 is C22H18N4O5S.
What is the molecular weight of ChemDiv1_028973?
The molecular weight of ChemDiv1_028973 is 450.10 g/mol.
Where can I buy ChemDiv1_028973?
You can request a quote for ChemDiv1_028973 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_028973?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_028973 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.