3-Methoxy-3-nitromethylphthalide
TL;DR: 3-Methoxy-3-nitromethylphthalide (CAS 54519-65-2) is a chemical compound with molecular formula C10H9NO5 and molecular weight 223.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methoxy-3-(nitromethyl)-2-benzofuran-1-one
Also Known As: 3-methoxy-3-nitromethylphthalide, ZERO/003088, 3-methoxy-3-nitromethyl-phthalide, 3-methoxy-3-(nitromethyl)-2-benzofuran-1-one, 3-{nitromethyl}-3-methoxy-2-benzofuran-1(3H)-one
| Molecular Formula | C10H9NO5 |
|---|---|
| Molecular Weight | 223.05 g/mol |
| LogP | 0.9329 |
| Topological Polar Surface Area | 78.67 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 223.04807 |
| Heavy Atoms | 16 |
| Complexity | 454.27753 |
Chemical Identifiers
| CAS Number | 54519-65-2 |
|---|---|
| SMILES | COC1(C2=CC=CC=C2C(=O)O1)C[N+](=O)[O-] |
Product Overview
3-Methoxy-3-nitromethylphthalide (CAS 54519-65-2), with molecular formula C10H9NO5 and molecular weight 223.05 g/mol. IUPAC: 3-methoxy-3-(nitromethyl)-2-benzofuran-1-one.
Chemical Property Profile of 3-Methoxy-3-nitromethylphthalide
Property Insights of 3-Methoxy-3-nitromethylphthalide
The XLogP value of 0.9329 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methoxy-3-nitromethylphthalide. The TPSA of 78.67 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methoxy-3-nitromethylphthalide. Following Lipinski's Rule of Five, 3-Methoxy-3-nitromethylphthalide has 0 hydrogen bond donor(s) and 5 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-Methoxy-3-nitromethylphthalide?
The CAS number of 3-Methoxy-3-nitromethylphthalide is 54519-65-2.
What is the molecular formula of 3-Methoxy-3-nitromethylphthalide?
The molecular formula of 3-Methoxy-3-nitromethylphthalide is C10H9NO5.
What is the molecular weight of 3-Methoxy-3-nitromethylphthalide?
The molecular weight of 3-Methoxy-3-nitromethylphthalide is 223.05 g/mol.
Where can I buy 3-Methoxy-3-nitromethylphthalide?
You can request a quote for 3-Methoxy-3-nitromethylphthalide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methoxy-3-nitromethylphthalide?
Yes, KEHONG BIO provides custom synthesis services for 3-Methoxy-3-nitromethylphthalide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.