3-(Nitroxymethyl)phenyl 2-acetoxybenzoate
TL;DR: 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate (CAS 175033-36-0) 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.
[3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate
Also Known As: nitroaspirin, NO-Aspirin 1, m-NO-aspirin, NO-aspirin, Ncx 4016
| Molecular Formula | C16H13NO7 |
|---|---|
| Molecular Weight | 331.07 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 331.0692 |
| Heavy Atoms | 24 |
| Complexity | 462.0 |
Chemical Identifiers
| CAS Number | 175033-36-0 |
|---|---|
| SMILES | CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-] |
| InChIKey | IOJUJUOXKXMJNF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Nitroxymethyl)phenyl 2-acetoxybenzoate (CAS 175033-36-0), with molecular formula C16H13NO7 and molecular weight 331.07 g/mol. IUPAC: [3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate.
Chemical Property Profile of 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate
Property Insights of 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate. Following Lipinski's Rule of Five, 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate 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 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate?
The CAS number of 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate is 175033-36-0.
What is the molecular formula of 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate?
The molecular formula of 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate is C16H13NO7.
What is the molecular weight of 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate?
The molecular weight of 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate is 331.07 g/mol.
Where can I buy 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate?
You can request a quote for 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.