5-Nitrofurfurylideneacetone
TL;DR: 5-Nitrofurfurylideneacetone (CAS 3455-61-6) is a chemical compound with molecular formula C8H7NO4 and molecular weight 181.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(5-nitrofuran-2-yl)but-3-en-2-one
Also Known As: 5-nitrofurfurylideneacetone, 4-(5-nitrofuran-2-yl)but-3-en-2-one, 4-(5-Nitro-2-furyl)-3-buten-2-one, 4-(5-Nitro-2-furanyl)-3-buten-2-one, (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one
| Molecular Formula | C8H7NO4 |
|---|---|
| Molecular Weight | 181.04 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 76.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 181.0375 |
| Heavy Atoms | 13 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 3455-61-6 |
|---|---|
| SMILES | CC(=O)C=CC1=CC=C(O1)[N+](=O)[O-] |
| InChIKey | AYSGEAZAKMPTSE-UHFFFAOYSA-N |
Product Overview
5-Nitrofurfurylideneacetone (CAS 3455-61-6), with molecular formula C8H7NO4 and molecular weight 181.04 g/mol. IUPAC: 4-(5-nitrofuran-2-yl)but-3-en-2-one.
Chemical Property Profile of 5-Nitrofurfurylideneacetone
Property Insights of 5-Nitrofurfurylideneacetone
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Nitrofurfurylideneacetone. The TPSA of 76.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Nitrofurfurylideneacetone. Following Lipinski's Rule of Five, 5-Nitrofurfurylideneacetone 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 5-Nitrofurfurylideneacetone?
The CAS number of 5-Nitrofurfurylideneacetone is 3455-61-6.
What is the molecular formula of 5-Nitrofurfurylideneacetone?
The molecular formula of 5-Nitrofurfurylideneacetone is C8H7NO4.
What is the molecular weight of 5-Nitrofurfurylideneacetone?
The molecular weight of 5-Nitrofurfurylideneacetone is 181.04 g/mol.
Where can I buy 5-Nitrofurfurylideneacetone?
You can request a quote for 5-Nitrofurfurylideneacetone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Nitrofurfurylideneacetone?
Yes, KEHONG BIO provides custom synthesis services for 5-Nitrofurfurylideneacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.