3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile
TL;DR: 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile (CAS 56518-39-9) is a chemical compound with molecular formula C13H14BrNO3 and molecular weight 311.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
Also Known As: 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile, 2-Propenenitrile,3-(4-bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)-, 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-propenenitrile, 3-(4-BROMO-3,5-DIMETHOXYPHENYL)-2-(METHOXYMETHYL)PROP-2-ENENITRILE
| Molecular Formula | C13H14BrNO3 |
|---|---|
| Molecular Weight | 311.02 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 51.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 311.01572 |
| Heavy Atoms | 18 |
| Complexity | 322.0 |
Chemical Identifiers
| CAS Number | 56518-39-9 |
|---|---|
| SMILES | COCC(=CC1=CC(=C(C(=C1)OC)Br)OC)C#N |
| InChIKey | FZVLRBPIBXTWKY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile (CAS 56518-39-9), with molecular formula C13H14BrNO3 and molecular weight 311.02 g/mol. IUPAC: 3-(4-bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile.
Chemical Property Profile of 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile
Property Insights of 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile. With a topological polar surface area (TPSA) of 51.5 Ų, 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile 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 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile?
The CAS number of 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile is 56518-39-9.
What is the molecular formula of 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile?
The molecular formula of 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile is C13H14BrNO3.
What is the molecular weight of 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile?
The molecular weight of 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile is 311.02 g/mol.
Where can I buy 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile?
You can request a quote for 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.