Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate
TL;DR: Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate (CAS 419552-08-2) is a chemical compound with molecular formula C12H10N2O9 and molecular weight 326.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate
Also Known As: methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate, methyl 4-(3-methoxy-3-oxo-propanoyl)-3,5-dinitro-benzoate, 4-(2-Methoxycarbonylacetyl)-3,5-dinitrobenzoic acid methyl ester, methyl 3-[4-(methoxycarbonyl)-2,6-dinitrophenyl]-3-oxopropanoate
| Molecular Formula | C12H10N2O9 |
|---|---|
| Molecular Weight | 326.04 g/mol |
| LogP | 1.0354 |
| Topological Polar Surface Area | 155.95 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 326.03864 |
| Heavy Atoms | 23 |
| Complexity | 675.4781 |
Chemical Identifiers
| CAS Number | 419552-08-2 |
|---|---|
| SMILES | COC(=O)CC(=O)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC)[N+](=O)[O-] |
Product Overview
Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate (CAS 419552-08-2), with molecular formula C12H10N2O9 and molecular weight 326.04 g/mol. IUPAC: methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate.
Chemical Property Profile of Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate
Property Insights of Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate
The XLogP value of 1.0354 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate. The TPSA of 155.95 Ų indicates high polarity, suggesting Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 9 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 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate?
The CAS number of Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate is 419552-08-2.
What is the molecular formula of Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate?
The molecular formula of Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate is C12H10N2O9.
What is the molecular weight of Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate?
The molecular weight of Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate is 326.04 g/mol.
Where can I buy Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate?
You can request a quote for Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.