Isopropyl 2-(3-nitrobenzylidene)acetoacetate
TL;DR: Isopropyl 2-(3-nitrobenzylidene)acetoacetate (CAS 39562-25-9) is a chemical compound with molecular formula C14H15NO5 and molecular weight 277.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
Also Known As: 4CH-018249, Isopropyl 2-(3-nitrobenzylidene)acetoacetate, Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate, propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate, (Z)-2-Acetyl-3-(3-nitrophenyl)acrylic acid isopropyl ester
| Molecular Formula | C14H15NO5 |
|---|---|
| Molecular Weight | 277.10 g/mol |
| LogP | 2.5188 |
| Topological Polar Surface Area | 86.51 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 277.09503 |
| Heavy Atoms | 20 |
| Complexity | 574.68195 |
Chemical Identifiers
| CAS Number | 39562-25-9 |
|---|---|
| SMILES | CC(C)OC(=O)/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C |
Product Overview
Isopropyl 2-(3-nitrobenzylidene)acetoacetate (CAS 39562-25-9), with molecular formula C14H15NO5 and molecular weight 277.10 g/mol. IUPAC: propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
Chemical Property Profile of Isopropyl 2-(3-nitrobenzylidene)acetoacetate
Property Insights of Isopropyl 2-(3-nitrobenzylidene)acetoacetate
The XLogP value of 2.5188 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 2-(3-nitrobenzylidene)acetoacetate. The TPSA of 86.51 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl 2-(3-nitrobenzylidene)acetoacetate. Following Lipinski's Rule of Five, Isopropyl 2-(3-nitrobenzylidene)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 Isopropyl 2-(3-nitrobenzylidene)acetoacetate?
The CAS number of Isopropyl 2-(3-nitrobenzylidene)acetoacetate is 39562-25-9.
What is the molecular formula of Isopropyl 2-(3-nitrobenzylidene)acetoacetate?
The molecular formula of Isopropyl 2-(3-nitrobenzylidene)acetoacetate is C14H15NO5.
What is the molecular weight of Isopropyl 2-(3-nitrobenzylidene)acetoacetate?
The molecular weight of Isopropyl 2-(3-nitrobenzylidene)acetoacetate is 277.10 g/mol.
Where can I buy Isopropyl 2-(3-nitrobenzylidene)acetoacetate?
You can request a quote for Isopropyl 2-(3-nitrobenzylidene)acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl 2-(3-nitrobenzylidene)acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 2-(3-nitrobenzylidene)acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.