4-O-Demethylpenclomedine
TL;DR: 4-O-Demethylpenclomedine (CAS 17683-85-1) is a chemical compound with molecular formula C7H4Cl5NO2 and molecular weight 308.87 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-dichloro-2-methoxy-6-(trichloromethyl)-1H-pyridin-4-one
Also Known As: 4-O-Demethylpenclomedine, 4-Demethylpenclomedine, 4-Dmpen, DMPEN, 4-Dm-pen
| Molecular Formula | C7H4Cl5NO2 |
|---|---|
| Molecular Weight | 308.87 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 38.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 308.86847 |
| Heavy Atoms | 15 |
| Complexity | 368.0 |
Chemical Identifiers
| CAS Number | 17683-85-1 |
|---|---|
| SMILES | COC1=C(C(=O)C(=C(N1)C(Cl)(Cl)Cl)Cl)Cl |
| InChIKey | GUYGGZGIKZIRFO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-O-Demethylpenclomedine (CAS 17683-85-1), with molecular formula C7H4Cl5NO2 and molecular weight 308.87 g/mol. IUPAC: 3,5-dichloro-2-methoxy-6-(trichloromethyl)-1H-pyridin-4-one.
Chemical Property Profile of 4-O-Demethylpenclomedine
Property Insights of 4-O-Demethylpenclomedine
The XLogP value of 3.6 indicates that 4-O-Demethylpenclomedine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.3 Ų, 4-O-Demethylpenclomedine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-O-Demethylpenclomedine has 1 hydrogen bond donor(s) and 3 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 4-O-Demethylpenclomedine?
The CAS number of 4-O-Demethylpenclomedine is 17683-85-1.
What is the molecular formula of 4-O-Demethylpenclomedine?
The molecular formula of 4-O-Demethylpenclomedine is C7H4Cl5NO2.
What is the molecular weight of 4-O-Demethylpenclomedine?
The molecular weight of 4-O-Demethylpenclomedine is 308.87 g/mol.
Where can I buy 4-O-Demethylpenclomedine?
You can request a quote for 4-O-Demethylpenclomedine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-O-Demethylpenclomedine?
Yes, KEHONG BIO provides custom synthesis services for 4-O-Demethylpenclomedine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.