3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile
TL;DR: 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile (CAS 5955-75-9) is a chemical compound with molecular formula C11H11NO4 and molecular weight 221.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4,5-trimethoxybenzoyl cyanide
Also Known As: 3,4,5-trimethoxybenzoyl cyanide, 3,4,5-trimethoxybenzoylcyanide, Acetophenone,4',5'-trimethoxy-, ACETOPHENONE, 2-NITRILO-3',4',5'-TRIMETHOXY-, 2-Nitrilo-3',4',5'-trimethoxyacetophenone
| Molecular Formula | C11H11NO4 |
|---|---|
| Molecular Weight | 221.07 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 68.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 221.0688 |
| Heavy Atoms | 16 |
| Complexity | 282.0 |
Chemical Identifiers
| CAS Number | 5955-75-9 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C(=O)C#N |
| InChIKey | NHZLVOHMHLFZLS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile (CAS 5955-75-9), with molecular formula C11H11NO4 and molecular weight 221.07 g/mol. IUPAC: 3,4,5-trimethoxybenzoyl cyanide.
Chemical Property Profile of 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile
Property Insights of 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile. The TPSA of 68.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile. Following Lipinski's Rule of Five, 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile 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 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile?
The CAS number of 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile is 5955-75-9.
What is the molecular formula of 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile?
The molecular formula of 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile is C11H11NO4.
What is the molecular weight of 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile?
The molecular weight of 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile is 221.07 g/mol.
Where can I buy 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile?
You can request a quote for 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.