1-Nitro-3-acetoxypyrene
TL;DR: 1-Nitro-3-acetoxypyrene (CAS 99217-06-8) is a chemical compound with molecular formula C18H11NO4 and molecular weight 305.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-nitropyren-1-yl) acetate
Also Known As: 1-Nitro-3-acetoxypyrene, (3-nitropyren-1-yl) acetate, 1-Nitropyren-3-ol acetate, 1-Pyrenol, 3-nitro-, acetate (ester), 3-NITROPYREN-1-YL ACETATE
| Molecular Formula | C18H11NO4 |
|---|---|
| Molecular Weight | 305.07 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 305.06882 |
| Heavy Atoms | 23 |
| Complexity | 502.0 |
Chemical Identifiers
| CAS Number | 99217-06-8 |
|---|---|
| SMILES | CC(=O)OC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C(=C1)[N+](=O)[O-] |
| InChIKey | MLXPFKTZYAVEFB-UHFFFAOYSA-N |
Product Overview
1-Nitro-3-acetoxypyrene (CAS 99217-06-8), with molecular formula C18H11NO4 and molecular weight 305.07 g/mol. IUPAC: (3-nitropyren-1-yl) acetate.
Chemical Property Profile of 1-Nitro-3-acetoxypyrene
Property Insights of 1-Nitro-3-acetoxypyrene
The XLogP value of 4.6 indicates that 1-Nitro-3-acetoxypyrene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Nitro-3-acetoxypyrene. Following Lipinski's Rule of Five, 1-Nitro-3-acetoxypyrene 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 1-Nitro-3-acetoxypyrene?
The CAS number of 1-Nitro-3-acetoxypyrene is 99217-06-8.
What is the molecular formula of 1-Nitro-3-acetoxypyrene?
The molecular formula of 1-Nitro-3-acetoxypyrene is C18H11NO4.
What is the molecular weight of 1-Nitro-3-acetoxypyrene?
The molecular weight of 1-Nitro-3-acetoxypyrene is 305.07 g/mol.
Where can I buy 1-Nitro-3-acetoxypyrene?
You can request a quote for 1-Nitro-3-acetoxypyrene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Nitro-3-acetoxypyrene?
Yes, KEHONG BIO provides custom synthesis services for 1-Nitro-3-acetoxypyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.