3-O-Methyltolcapone
TL;DR: 3-O-Methyltolcapone (CAS 134612-80-9) is a chemical compound with molecular formula C15H13NO5 and molecular weight 287.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone
Also Known As: 3-O-Methyltolcapone, 3-O-Methyl Tolcapone, methanone, Methyltolcapone, (4-Hydroxy-3-methoxy-5-nitrophenyl)(p-tolyl)methanone
| Molecular Formula | C15H13NO5 |
|---|---|
| Molecular Weight | 287.08 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 92.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 287.07938 |
| Heavy Atoms | 21 |
| Complexity | 386.0 |
Chemical Identifiers
| CAS Number | 134612-80-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)OC)O)[N+](=O)[O-] |
| InChIKey | VCNSNEJUGBEWTA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-O-Methyltolcapone (CAS 134612-80-9), with molecular formula C15H13NO5 and molecular weight 287.08 g/mol. IUPAC: (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone.
Chemical Property Profile of 3-O-Methyltolcapone
Property Insights of 3-O-Methyltolcapone
The XLogP value of 3.6 indicates that 3-O-Methyltolcapone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-O-Methyltolcapone. Following Lipinski's Rule of Five, 3-O-Methyltolcapone has 1 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-O-Methyltolcapone?
The CAS number of 3-O-Methyltolcapone is 134612-80-9.
What is the molecular formula of 3-O-Methyltolcapone?
The molecular formula of 3-O-Methyltolcapone is C15H13NO5.
What is the molecular weight of 3-O-Methyltolcapone?
The molecular weight of 3-O-Methyltolcapone is 287.08 g/mol.
Where can I buy 3-O-Methyltolcapone?
You can request a quote for 3-O-Methyltolcapone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Methyltolcapone?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Methyltolcapone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.