3-Oxobutyl 3,5-dinitrobenzoate
TL;DR: 3-Oxobutyl 3,5-dinitrobenzoate (CAS 53995-77-0) is a chemical compound with molecular formula C11H10N2O7 and molecular weight 282.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxobutyl 3,5-dinitrobenzoate
Also Known As: 3-oxobutyl 3,5-dinitrobenzoate, Molybdenum(V) trichloride-isopropoxide, 3,5-Dinitrobenzoic acid 3-oxobutyl ester, J3.654.789H, RefChem:281549
| Molecular Formula | C11H10N2O7 |
|---|---|
| Molecular Weight | 282.05 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 282.0488 |
| Heavy Atoms | 20 |
| Complexity | 390.0 |
Chemical Identifiers
| CAS Number | 53995-77-0 |
|---|---|
| SMILES | CC(=O)CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | MHILDUHYQYTJEB-UHFFFAOYSA-N |
Product Overview
3-Oxobutyl 3,5-dinitrobenzoate (CAS 53995-77-0), with molecular formula C11H10N2O7 and molecular weight 282.05 g/mol. IUPAC: 3-oxobutyl 3,5-dinitrobenzoate.
Chemical Property Profile of 3-Oxobutyl 3,5-dinitrobenzoate
Property Insights of 3-Oxobutyl 3,5-dinitrobenzoate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxobutyl 3,5-dinitrobenzoate. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Oxobutyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, 3-Oxobutyl 3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 7 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 3-Oxobutyl 3,5-dinitrobenzoate?
The CAS number of 3-Oxobutyl 3,5-dinitrobenzoate is 53995-77-0.
What is the molecular formula of 3-Oxobutyl 3,5-dinitrobenzoate?
The molecular formula of 3-Oxobutyl 3,5-dinitrobenzoate is C11H10N2O7.
What is the molecular weight of 3-Oxobutyl 3,5-dinitrobenzoate?
The molecular weight of 3-Oxobutyl 3,5-dinitrobenzoate is 282.05 g/mol.
Where can I buy 3-Oxobutyl 3,5-dinitrobenzoate?
You can request a quote for 3-Oxobutyl 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 3-Oxobutyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxobutyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.