4-Nitrobenzyl Acetoacetate
TL;DR: 4-Nitrobenzyl Acetoacetate (CAS 100306-34-1) is a chemical compound with molecular formula C11H11NO5 and molecular weight 237.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)methyl 3-oxobutanoate
Also Known As: 4-Nitrobenzyl acetoacetate, 4-nitrobenzyl 3-oxobutanoate, (4-nitrophenyl)methyl 3-oxobutanoate, p-nitrobenzyl acetoacetate, 3-trifluoromethylpropionanilide
| Molecular Formula | C11H11NO5 |
|---|---|
| Molecular Weight | 237.06 g/mol |
| LogP | 1.6171 |
| Topological Polar Surface Area | 86.51 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 237.06372 |
| Heavy Atoms | 17 |
| Complexity | 437.67993 |
Chemical Identifiers
| CAS Number | 100306-34-1 |
|---|---|
| SMILES | CC(=O)CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
4-Nitrobenzyl Acetoacetate (CAS 100306-34-1), with molecular formula C11H11NO5 and molecular weight 237.06 g/mol. IUPAC: (4-nitrophenyl)methyl 3-oxobutanoate.
Chemical Property Profile of 4-Nitrobenzyl Acetoacetate
Property Insights of 4-Nitrobenzyl Acetoacetate
The XLogP value of 1.6171 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrobenzyl Acetoacetate. The TPSA of 86.51 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrobenzyl Acetoacetate. Following Lipinski's Rule of Five, 4-Nitrobenzyl Acetoacetate 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-Nitrobenzyl Acetoacetate?
The CAS number of 4-Nitrobenzyl Acetoacetate is 100306-34-1.
What is the molecular formula of 4-Nitrobenzyl Acetoacetate?
The molecular formula of 4-Nitrobenzyl Acetoacetate is C11H11NO5.
What is the molecular weight of 4-Nitrobenzyl Acetoacetate?
The molecular weight of 4-Nitrobenzyl Acetoacetate is 237.06 g/mol.
Where can I buy 4-Nitrobenzyl Acetoacetate?
You can request a quote for 4-Nitrobenzyl Acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrobenzyl Acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrobenzyl Acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.