Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate
TL;DR: Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate (CAS 77762-27-7) is a chemical compound with molecular formula C13H15N3O6 and molecular weight 309.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3,5-dinitro-4-piperidin-1-ylbenzoate
Also Known As: methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate, methyl 3,5-dinitro-4-piperidylbenzoate, methyl 3,5-dinitro-4-piperidinobenzoate, BAS 00928632, BB 0247059
| Molecular Formula | C13H15N3O6 |
|---|---|
| Molecular Weight | 309.10 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 309.0961 |
| Heavy Atoms | 22 |
| Complexity | 416.0 |
Chemical Identifiers
| CAS Number | 77762-27-7 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])N2CCCCC2)[N+](=O)[O-] |
| InChIKey | BLOZAQDHRPWQOI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate (CAS 77762-27-7), with molecular formula C13H15N3O6 and molecular weight 309.10 g/mol. IUPAC: methyl 3,5-dinitro-4-piperidin-1-ylbenzoate.
Chemical Property Profile of Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate
Property Insights of Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate. Following Lipinski's Rule of Five, Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate 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 Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate?
The CAS number of Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate is 77762-27-7.
What is the molecular formula of Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate?
The molecular formula of Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate is C13H15N3O6.
What is the molecular weight of Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate?
The molecular weight of Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate is 309.10 g/mol.
Where can I buy Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate?
You can request a quote for Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3,5-dinitro-4-(piperidin-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.