Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate
TL;DR: Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate (CAS 899374-44-8) is a chemical compound with molecular formula C16H13NO7 and molecular weight 331.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate
Also Known As: ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate, A3998/0170373, ETHYL 4-(2H-1,3-BENZODIOXOL-5-YLOXY)-3-NITROBENZOATE, 4-(Benzo[1,3]dioxol-5-yloxy)-3-nitro-benzoic acid ethyl ester, Benzoic acid, 4-(1,3-benzodioxol-5-yloxy)-3-nitro-, ethyl ester
| Molecular Formula | C16H13NO7 |
|---|---|
| Molecular Weight | 331.07 g/mol |
| LogP | 3.2925 |
| Topological Polar Surface Area | 97.13 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 331.0692 |
| Heavy Atoms | 24 |
| Complexity | 803.0081 |
Chemical Identifiers
| CAS Number | 899374-44-8 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=C(C=C1)OC2=CC3=C(C=C2)OCO3)[N+](=O)[O-] |
Product Overview
Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate (CAS 899374-44-8), with molecular formula C16H13NO7 and molecular weight 331.07 g/mol. IUPAC: ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate.
Chemical Property Profile of Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate
Property Insights of Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate
The XLogP value of 3.2925 indicates that Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.13 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate. Following Lipinski's Rule of Five, Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate has 0 hydrogen bond donor(s) and 7 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 Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate?
The CAS number of Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate is 899374-44-8.
What is the molecular formula of Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate?
The molecular formula of Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate is C16H13NO7.
What is the molecular weight of Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate?
The molecular weight of Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate is 331.07 g/mol.
Where can I buy Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate?
You can request a quote for Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(1,3-benzodioxol-5-yloxy)-3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.