Hexyl 3-nitrobenzoate
TL;DR: Hexyl 3-nitrobenzoate (CAS 117375-29-8) is a chemical compound with molecular formula C13H17NO4 and molecular weight 251.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 3-nitrobenzoate
Also Known As: hexyl 3-nitrobenzoate, Benzoic acid, 3-nitro-, hexyl ester, Benzoic acid,3-nitro-,hexyl ester, RefChem:347771
| Molecular Formula | C13H17NO4 |
|---|---|
| Molecular Weight | 251.12 g/mol |
| LogP | 3.3319 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 251.11575 |
| Heavy Atoms | 18 |
| Complexity | 417.2072 |
Chemical Identifiers
| CAS Number | 117375-29-8 |
|---|---|
| SMILES | CCCCCCOC(=O)C1=CC(=CC=C1)[N+](=O)[O-] |
Product Overview
Hexyl 3-nitrobenzoate (CAS 117375-29-8), with molecular formula C13H17NO4 and molecular weight 251.12 g/mol. IUPAC: hexyl 3-nitrobenzoate.
Chemical Property Profile of Hexyl 3-nitrobenzoate
Property Insights of Hexyl 3-nitrobenzoate
The XLogP value of 3.3319 indicates that Hexyl 3-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for Hexyl 3-nitrobenzoate. Following Lipinski's Rule of Five, Hexyl 3-nitrobenzoate 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 Hexyl 3-nitrobenzoate?
The CAS number of Hexyl 3-nitrobenzoate is 117375-29-8.
What is the molecular formula of Hexyl 3-nitrobenzoate?
The molecular formula of Hexyl 3-nitrobenzoate is C13H17NO4.
What is the molecular weight of Hexyl 3-nitrobenzoate?
The molecular weight of Hexyl 3-nitrobenzoate is 251.12 g/mol.
Where can I buy Hexyl 3-nitrobenzoate?
You can request a quote for Hexyl 3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl 3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl 3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.