6-Nitro-1,3-benzodioxol-5-yl benzoate
TL;DR: 6-Nitro-1,3-benzodioxol-5-yl benzoate (CAS 69976-90-5) is a chemical compound with molecular formula C14H9NO6 and molecular weight 287.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6-nitro-1,3-benzodioxol-5-yl) benzoate
Also Known As: 6-nitro-1,3-benzodioxol-5-yl benzoate, (6-nitro-1,3-benzodioxol-5-yl) benzoate, (6-nitro-1,3-benzodioxol-5-yl)benzoate, 6-NITRO-2H-1,3-BENZODIOXOL-5-YL BENZOATE, ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enoate
| Molecular Formula | C14H9NO6 |
|---|---|
| Molecular Weight | 287.04 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 90.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 287.043 |
| Heavy Atoms | 21 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 69976-90-5 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C(=C2)[N+](=O)[O-])OC(=O)C3=CC=CC=C3 |
| InChIKey | JIVZGIWNMFSCHH-UHFFFAOYSA-N |
Product Overview
6-Nitro-1,3-benzodioxol-5-yl benzoate (CAS 69976-90-5), with molecular formula C14H9NO6 and molecular weight 287.04 g/mol. IUPAC: (6-nitro-1,3-benzodioxol-5-yl) benzoate.
Chemical Property Profile of 6-Nitro-1,3-benzodioxol-5-yl benzoate
Property Insights of 6-Nitro-1,3-benzodioxol-5-yl benzoate
The XLogP value of 3.0 indicates that 6-Nitro-1,3-benzodioxol-5-yl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Nitro-1,3-benzodioxol-5-yl benzoate. Following Lipinski's Rule of Five, 6-Nitro-1,3-benzodioxol-5-yl benzoate 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 6-Nitro-1,3-benzodioxol-5-yl benzoate?
The CAS number of 6-Nitro-1,3-benzodioxol-5-yl benzoate is 69976-90-5.
What is the molecular formula of 6-Nitro-1,3-benzodioxol-5-yl benzoate?
The molecular formula of 6-Nitro-1,3-benzodioxol-5-yl benzoate is C14H9NO6.
What is the molecular weight of 6-Nitro-1,3-benzodioxol-5-yl benzoate?
The molecular weight of 6-Nitro-1,3-benzodioxol-5-yl benzoate is 287.04 g/mol.
Where can I buy 6-Nitro-1,3-benzodioxol-5-yl benzoate?
You can request a quote for 6-Nitro-1,3-benzodioxol-5-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Nitro-1,3-benzodioxol-5-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 6-Nitro-1,3-benzodioxol-5-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.