o-Nitrobenzyl butyrate
TL;DR: o-Nitrobenzyl butyrate (CAS 119979-38-3) is a chemical compound with molecular formula C11H13NO4 and molecular weight 223.08446 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2-nitrophenyl)methyl butanoate
Also Known As: o-Nitrobenzyl butyrate, (2-nitrophenyl)methyl butanoate, (2-Nitrophenyl)methylbutanoate, 2-NITROBENZYL BUTANOATE, Butyric acid 2-nitrobenzyl ester
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H13NO4 |
| Molecular Weight | 223.08446 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 223.08446 Da |
| Heavy Atoms | 16 |
| Complexity | 249.0 |
| SMILES | CCCC(=O)OCC1=CC=CC=C1[N+](=O)[O-] |
| InChIKey | ATOYSNPMELKUBW-UHFFFAOYSA-N |
Chemical Property Profile of o-Nitrobenzyl butyrate
Property Insights of o-Nitrobenzyl butyrate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for o-Nitrobenzyl butyrate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for o-Nitrobenzyl butyrate. Following Lipinski's Rule of Five, o-Nitrobenzyl butyrate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of o-Nitrobenzyl butyrate?
The CAS number of o-Nitrobenzyl butyrate is 119979-38-3.
What is the molecular formula of o-Nitrobenzyl butyrate?
The molecular formula of o-Nitrobenzyl butyrate is C11H13NO4.
What is the molecular weight of o-Nitrobenzyl butyrate?
The molecular weight of o-Nitrobenzyl butyrate is 223.08446 g/mol.
Where can I buy o-Nitrobenzyl butyrate?
You can request a quote for o-Nitrobenzyl butyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for o-Nitrobenzyl butyrate?
Yes, CoreyChem provides custom synthesis services for o-Nitrobenzyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.