Methyl 2-(2-nitrobenzylidene)acetoacetate
TL;DR: Methyl 2-(2-nitrobenzylidene)acetoacetate (CAS 111304-31-5) is a chemical compound with molecular formula C12H11NO5 and molecular weight 249.06372 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
Also Known As: Nifedipine Impurity 46, Methyl 2-(2-nitrobenzylidene)acetoacetate, Nifedipine EP Impurity C, METHYL2- -ACETOACETATE, methyl 2-(2-nitrobenzylidene)-3-oxobutanoate
Technical Specifications
| Molecular Formula | C12H11NO5 |
| Molecular Weight | 249.06372 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 249.06372 Da |
| Heavy Atoms | 18 |
| Complexity | 382.0 |
| SMILES | CC(=O)/C(=C\C1=CC=CC=C1[N+](=O)[O-])/C(=O)OC |
| InChIKey | APKKCRAKPMSAEI-JXMROGBWSA-N |
Chemical Property Profile of Methyl 2-(2-nitrobenzylidene)acetoacetate
Property Insights of Methyl 2-(2-nitrobenzylidene)acetoacetate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-(2-nitrobenzylidene)acetoacetate. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-(2-nitrobenzylidene)acetoacetate. Following Lipinski's Rule of Five, Methyl 2-(2-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
What is the CAS number of Methyl 2-(2-nitrobenzylidene)acetoacetate?
The CAS number of Methyl 2-(2-nitrobenzylidene)acetoacetate is 111304-31-5.
What is the molecular formula of Methyl 2-(2-nitrobenzylidene)acetoacetate?
The molecular formula of Methyl 2-(2-nitrobenzylidene)acetoacetate is C12H11NO5.
What is the molecular weight of Methyl 2-(2-nitrobenzylidene)acetoacetate?
The molecular weight of Methyl 2-(2-nitrobenzylidene)acetoacetate is 249.06372 g/mol.
Where can I buy Methyl 2-(2-nitrobenzylidene)acetoacetate?
You can request a quote for Methyl 2-(2-nitrobenzylidene)acetoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 2-(2-nitrobenzylidene)acetoacetate?
Yes, CoreyChem provides custom synthesis services for Methyl 2-(2-nitrobenzylidene)acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.