Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate
TL;DR: Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate (CAS 39512-17-9) 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 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
Also Known As: Manidipine Benzylidene, Methyl 2-(3-nitrobenzylidene)acetoacetate, methyl 3-nitrobenzylideneacetoacetate, Methyl 2-(3-nitrobenzylidene)-3-oxobutanoate, methyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
| Molecular Formula | C12H11NO5 |
|---|---|
| Molecular Weight | 249.06 g/mol |
| LogP | 1.7402 |
| Topological Polar Surface Area | 86.51 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 249.06372 |
| Heavy Atoms | 18 |
| Complexity | 533.02423 |
Chemical Identifiers
| CAS Number | 39512-17-9 |
|---|---|
| SMILES | CC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OC |
Product Overview
Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate (CAS 39512-17-9), with molecular formula C12H11NO5 and molecular weight 249.06 g/mol. IUPAC: methyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
Chemical Property Profile of Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate
Property Insights of Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate
The XLogP value of 1.7402 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate. The TPSA of 86.51 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate. Following Lipinski's Rule of Five, Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate 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 Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate?
The CAS number of Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate is 39512-17-9.
What is the molecular formula of Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate?
The molecular formula of Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate is C12H11NO5.
What is the molecular weight of Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate?
The molecular weight of Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate is 249.06 g/mol.
Where can I buy Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate?
You can request a quote for Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.