2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester
TL;DR: 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester (CAS 3983-75-3) is a chemical compound with molecular formula C12H11NO5 and molecular weight 249.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
Also Known As: Nifedipine Impurity 56, Nifedipine Impurity C, Nifedipine EP Impurity C, Nifedipine EP Impurity C (Z-Isomer), Methyl 2-(2-nitrobenzylidene)acetoacetate
| Molecular Formula | C12H11NO5 |
|---|---|
| Molecular Weight | 249.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 249.06372 |
| Heavy Atoms | 18 |
| Complexity | 382.0 |
Chemical Identifiers
| CAS Number | 3983-75-3 |
|---|---|
| SMILES | CC(=O)/C(=C/C1=CC=CC=C1[N+](=O)[O-])/C(=O)OC |
| InChIKey | APKKCRAKPMSAEI-YFHOEESVSA-N |
Product Overview
2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester (CAS 3983-75-3), with molecular formula C12H11NO5 and molecular weight 249.06 g/mol. IUPAC: methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate.
Chemical Property Profile of 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester
Property Insights of 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester. Following Lipinski's Rule of Five, 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester 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 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester?
The CAS number of 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester is 3983-75-3.
What is the molecular formula of 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester?
The molecular formula of 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester is C12H11NO5.
What is the molecular weight of 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester?
The molecular weight of 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester is 249.06 g/mol.
Where can I buy 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester?
You can request a quote for 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.