1-(2-Nitrophenyl)-1,3-butanedione
TL;DR: 1-(2-Nitrophenyl)-1,3-butanedione (CAS 5463-78-5) is a chemical compound with molecular formula C10H9NO4 and molecular weight 207.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-nitrophenyl)butane-1,3-dione
Also Known As: 1-(2-nitrophenyl)butane-1,3-dione, o-Nitrobenzoylaceton, 1- butane-1,3-dione, 1-(o-Nitrophenyl)-1,3-butanedione, 1,3-BUTANEDIONE, 1-(o-NITROPHENYL)-
| Molecular Formula | C10H9NO4 |
|---|---|
| Molecular Weight | 207.05 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 80.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 207.05316 |
| Heavy Atoms | 15 |
| Complexity | 282.0 |
Chemical Identifiers
| CAS Number | 5463-78-5 |
|---|---|
| SMILES | CC(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-] |
| InChIKey | GHVZFKABKYFVRO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(2-Nitrophenyl)-1,3-butanedione (CAS 5463-78-5), with molecular formula C10H9NO4 and molecular weight 207.05 g/mol. IUPAC: 1-(2-nitrophenyl)butane-1,3-dione.
Chemical Property Profile of 1-(2-Nitrophenyl)-1,3-butanedione
Property Insights of 1-(2-Nitrophenyl)-1,3-butanedione
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(2-Nitrophenyl)-1,3-butanedione. The TPSA of 80.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(2-Nitrophenyl)-1,3-butanedione. Following Lipinski's Rule of Five, 1-(2-Nitrophenyl)-1,3-butanedione 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-(2-Nitrophenyl)-1,3-butanedione?
The CAS number of 1-(2-Nitrophenyl)-1,3-butanedione is 5463-78-5.
What is the molecular formula of 1-(2-Nitrophenyl)-1,3-butanedione?
The molecular formula of 1-(2-Nitrophenyl)-1,3-butanedione is C10H9NO4.
What is the molecular weight of 1-(2-Nitrophenyl)-1,3-butanedione?
The molecular weight of 1-(2-Nitrophenyl)-1,3-butanedione is 207.05 g/mol.
Where can I buy 1-(2-Nitrophenyl)-1,3-butanedione?
You can request a quote for 1-(2-Nitrophenyl)-1,3-butanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2-Nitrophenyl)-1,3-butanedione?
Yes, KEHONG BIO provides custom synthesis services for 1-(2-Nitrophenyl)-1,3-butanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.