2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile
TL;DR: 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile (CAS 18133-46-5) is a chemical compound with molecular formula C12H13NO3 and molecular weight 219.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
Also Known As: 2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile, UPCMLD0ENAT5756824:001, alpha-(3,4-dimethoxyphenyl)acetoacetonitrile, alpha-Acetyl-3,4-dimethoxybenzeneacetonitrile, 2-(3,4-dimethoxyphenyl)-3-oxo-butanenitrile
| Molecular Formula | C12H13NO3 |
|---|---|
| Molecular Weight | 219.09 g/mol |
| LogP | 1.89998 |
| Topological Polar Surface Area | 59.32 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 219.08954 |
| Heavy Atoms | 16 |
| Complexity | 434.38028 |
Chemical Identifiers
| CAS Number | 18133-46-5 |
|---|---|
| SMILES | CC(=O)C(C#N)C1=CC(=C(C=C1)OC)OC |
Product Overview
2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile (CAS 18133-46-5), with molecular formula C12H13NO3 and molecular weight 219.09 g/mol. IUPAC: 2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile.
Chemical Property Profile of 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile
Property Insights of 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile
The XLogP value of 1.89998 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile. With a topological polar surface area (TPSA) of 59.32 Ų, 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile has 0 hydrogen bond donor(s) and 4 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 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile?
The CAS number of 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile is 18133-46-5.
What is the molecular formula of 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile?
The molecular formula of 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile is C12H13NO3.
What is the molecular weight of 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile?
The molecular weight of 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile is 219.09 g/mol.
Where can I buy 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile?
You can request a quote for 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(3,4-Dimethoxyphenyl)-3-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.