1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene
TL;DR: 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene (CAS 153759-77-4) is a chemical compound with molecular formula C4HCl3N2O4 and molecular weight 245.90 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,4-trichloro-2,4-dinitrobuta-1,3-diene
Also Known As: 1,1,4-trichloro-2,4-dinitrobuta-1,3-diene, NCI60_022418, 1,3-dinitro-1,4,4-trichloro-1,3-butadiene
| Molecular Formula | C4HCl3N2O4 |
|---|---|
| Molecular Weight | 245.90 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 91.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 245.90019 |
| Heavy Atoms | 13 |
| Complexity | 295.0 |
Chemical Identifiers
| CAS Number | 153759-77-4 |
|---|---|
| SMILES | C(=C([N+](=O)[O-])Cl)C(=C(Cl)Cl)[N+](=O)[O-] |
| InChIKey | FLKXTZSOAHMIPV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene (CAS 153759-77-4), with molecular formula C4HCl3N2O4 and molecular weight 245.90 g/mol. IUPAC: 1,1,4-trichloro-2,4-dinitrobuta-1,3-diene.
Chemical Property Profile of 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene
Property Insights of 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene. The TPSA of 91.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene. Following Lipinski's Rule of Five, 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene 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 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene?
The CAS number of 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene is 153759-77-4.
What is the molecular formula of 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene?
The molecular formula of 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene is C4HCl3N2O4.
What is the molecular weight of 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene?
The molecular weight of 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene is 245.90 g/mol.
Where can I buy 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene?
You can request a quote for 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene?
Yes, KEHONG BIO provides custom synthesis services for 1,1,4-Trichloro-2,4-dinitrobuta-1,3-diene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.