3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile
TL;DR: 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile (CAS 72187-12-3) is a chemical compound with molecular formula C14H17NO4 and molecular weight 263.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
Also Known As: 3-Oxo-5-(3,4,5-trimethoxyphenyl)valeronitrile, 3-Oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile, J1.398.777G, 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile, 3,4,5-Trimethoxy-I(2)-oxobenzenepentanenitrile
| Molecular Formula | C14H17NO4 |
|---|---|
| Molecular Weight | 263.12 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 68.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 263.11575 |
| Heavy Atoms | 19 |
| Complexity | 322.0 |
Chemical Identifiers
| CAS Number | 72187-12-3 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)CCC(=O)CC#N |
| InChIKey | LIISCEGVXGXUQU-UHFFFAOYSA-N |
Product Overview
3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile (CAS 72187-12-3), with molecular formula C14H17NO4 and molecular weight 263.12 g/mol. IUPAC: 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile.
Chemical Property Profile of 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile
Property Insights of 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile. The TPSA of 68.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile. Following Lipinski's Rule of Five, 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile 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-beta-oxobenzenepentanenitrile?
The CAS number of 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile is 72187-12-3.
What is the molecular formula of 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile?
The molecular formula of 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile is C14H17NO4.
What is the molecular weight of 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile?
The molecular weight of 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile is 263.12 g/mol.
Where can I buy 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile?
You can request a quote for 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile 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-beta-oxobenzenepentanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-Trimethoxy-beta-oxobenzenepentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.