Benzoic acid, 3,5-dinitro, 1-phenylethyl ester
TL;DR: Benzoic acid, 3,5-dinitro, 1-phenylethyl ester (CAS 3205-33-2) is a chemical compound with molecular formula C15H12N2O6 and molecular weight 316.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenylethyl 3,5-dinitrobenzoate
Also Known As: 1-phenylethyl 3,5-dinitrobenzoate, (S)-(+)-1-Phenylethyl 3,5-dinitrobenzoate, Benzoic acid, 3,5-dinitro, 1-phenylethyl ester, (R)-(-)-1-Phenylethyl 3,5-dinitrobenzoate, [(1R)-1-phenylethyl] 3,5-dinitrobenzoate
| Molecular Formula | C15H12N2O6 |
|---|---|
| Molecular Weight | 316.07 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 316.06955 |
| Heavy Atoms | 23 |
| Complexity | 430.0 |
Chemical Identifiers
| CAS Number | 3205-33-2 |
|---|---|
| SMILES | CC(C1=CC=CC=C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | YATKDADIXNBBCZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, 3,5-dinitro, 1-phenylethyl ester (CAS 3205-33-2), with molecular formula C15H12N2O6 and molecular weight 316.07 g/mol. IUPAC: 1-phenylethyl 3,5-dinitrobenzoate.
Chemical Property Profile of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester
Property Insights of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester
The XLogP value of 3.3 indicates that Benzoic acid, 3,5-dinitro, 1-phenylethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3,5-dinitro, 1-phenylethyl ester. Following Lipinski's Rule of Five, Benzoic acid, 3,5-dinitro, 1-phenylethyl ester has 0 hydrogen bond donor(s) and 6 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 Benzoic acid, 3,5-dinitro, 1-phenylethyl ester?
The CAS number of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester is 3205-33-2.
What is the molecular formula of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester?
The molecular formula of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester is C15H12N2O6.
What is the molecular weight of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester?
The molecular weight of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester is 316.07 g/mol.
Where can I buy Benzoic acid, 3,5-dinitro, 1-phenylethyl ester?
You can request a quote for Benzoic acid, 3,5-dinitro, 1-phenylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3,5-dinitro, 1-phenylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3,5-dinitro, 1-phenylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.