NCI60_022450
TL;DR: NCI60_022450 (CAS 133828-76-9) is a chemical compound with molecular formula C6H4Cl3NO3S and molecular weight 274.90 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-oxathiolane
Also Known As: NCI60_022450, 2-(2,3,3-trichloro-1-nitro-2-propenylidene)-1,3-oxathiolane, 2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-oxathiolane, 2-(2,3,3-trichloro-1-nitroprop-2-en-1-ylidene)-1,3-oxathiolane
| Molecular Formula | C6H4Cl3NO3S |
|---|---|
| Molecular Weight | 274.90 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 80.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 274.89774 |
| Heavy Atoms | 14 |
| Complexity | 319.0 |
Chemical Identifiers
| CAS Number | 133828-76-9 |
|---|---|
| SMILES | C1CSC(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])O1 |
| InChIKey | PGVJTTMMWVCGGG-UHFFFAOYSA-N |
Product Overview
NCI60_022450 (CAS 133828-76-9), with molecular formula C6H4Cl3NO3S and molecular weight 274.90 g/mol. IUPAC: 2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-oxathiolane.
Chemical Property Profile of NCI60_022450
Property Insights of NCI60_022450
The XLogP value of 3.1 indicates that NCI60_022450 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.4 Ų falls within the moderate polarity range, balancing permeability and solubility for NCI60_022450. Following Lipinski's Rule of Five, NCI60_022450 has 0 hydrogen bond donor(s) and 4 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 NCI60_022450?
The CAS number of NCI60_022450 is 133828-76-9.
What is the molecular formula of NCI60_022450?
The molecular formula of NCI60_022450 is C6H4Cl3NO3S.
What is the molecular weight of NCI60_022450?
The molecular weight of NCI60_022450 is 274.90 g/mol.
Where can I buy NCI60_022450?
You can request a quote for NCI60_022450 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_022450?
Yes, KEHONG BIO provides custom synthesis services for NCI60_022450 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.