4,4-二硝基戊腈
TL;DR: 4,4-二硝基戊腈 (CAS 3139-28-4) is a chemical compound with molecular formula C5H7N3O4 and molecular weight 173.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-二硝基戊腈
4,4-dinitropentanenitrile
Also Known As: 4,4-dinitropentanenitrile, 4,4-dinitrovaleronitrile, Pentanenitrile,4,4-dinitro, Pentanenitrile,4,4-dinitro-, RefChem:285061
| Molecular Formula | C5H7N3O4 |
|---|---|
| Molecular Weight | 173.04 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 173.04366 |
| Heavy Atoms | 12 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 3139-28-4 |
|---|---|
| SMILES | CC(CCC#N)([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | VAKZTTKNBUFJOD-UHFFFAOYSA-N |
Product Overview
4,4-二硝基戊腈 (CAS 3139-28-4), with molecular formula C5H7N3O4 and molecular weight 173.04 g/mol. IUPAC: 4,4-dinitropentanenitrile.
Chemical Property Profile of 4,4-二硝基戊腈
Property Insights of 4,4-二硝基戊腈
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-二硝基戊腈. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,4-二硝基戊腈. Following Lipinski's Rule of Five, 4,4-二硝基戊腈 has 0 hydrogen bond donor(s) and 5 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 4,4-二硝基戊腈?
The CAS number of 4,4-二硝基戊腈 is 3139-28-4.
What is the molecular formula of 4,4-二硝基戊腈?
The molecular formula of 4,4-二硝基戊腈 is C5H7N3O4.
What is the molecular weight of 4,4-二硝基戊腈?
The molecular weight of 4,4-二硝基戊腈 is 173.04 g/mol.
Where can I buy 4,4-二硝基戊腈?
You can request a quote for 4,4-二硝基戊腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-二硝基戊腈?
Yes, KEHONG BIO provides custom synthesis services for 4,4-二硝基戊腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.