m-Nitrobenzyl butyrate
TL;DR: m-Nitrobenzyl butyrate (CAS 119613-37-5) is a chemical compound with molecular formula C11H13NO4 and molecular weight 223.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-nitrophenyl)methyl butanoate
Also Known As: m-Nitrobenzyl butyrate, (3-nitrophenyl)methyl butanoate, 3-Nitrobenzyl butyrate, 3-Nitrobenzenemethanol propionate, Butanoic acid,(3-nitrophenyl)methyl ester
| Molecular Formula | C11H13NO4 |
|---|---|
| Molecular Weight | 223.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 223.08446 |
| Heavy Atoms | 16 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 119613-37-5 |
|---|---|
| SMILES | CCCC(=O)OCC1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | HEZSMLGZPUJFQL-UHFFFAOYSA-N |
Product Overview
m-Nitrobenzyl butyrate (CAS 119613-37-5), with molecular formula C11H13NO4 and molecular weight 223.08 g/mol. IUPAC: (3-nitrophenyl)methyl butanoate.
Chemical Property Profile of m-Nitrobenzyl butyrate
Property Insights of m-Nitrobenzyl butyrate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for m-Nitrobenzyl butyrate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for m-Nitrobenzyl butyrate. Following Lipinski's Rule of Five, m-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
Frequently Asked Questions
What is the CAS number of m-Nitrobenzyl butyrate?
The CAS number of m-Nitrobenzyl butyrate is 119613-37-5.
What is the molecular formula of m-Nitrobenzyl butyrate?
The molecular formula of m-Nitrobenzyl butyrate is C11H13NO4.
What is the molecular weight of m-Nitrobenzyl butyrate?
The molecular weight of m-Nitrobenzyl butyrate is 223.08 g/mol.
Where can I buy m-Nitrobenzyl butyrate?
You can request a quote for m-Nitrobenzyl butyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for m-Nitrobenzyl butyrate?
Yes, KEHONG BIO provides custom synthesis services for m-Nitrobenzyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.