3-Bromo-4,5-diethoxybenzonitrile
TL;DR: 3-Bromo-4,5-diethoxybenzonitrile (CAS 514857-57-9) is a chemical compound with molecular formula C11H12BrNO2 and molecular weight 269.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-bromo-4,5-diethoxybenzonitrile
Also Known As: 3-bromo-4,5-diethoxybenzonitrile, 3-bromo-4,5-diethoxy-benzonitrile, Methyl3-aminopropionatehydrochloride, 3-bromo-4,5-diethoxybenzenecarbonitrile, benzoic acid,cyclohexa-2,5-diene-1,4-dione
| Molecular Formula | C11H12BrNO2 |
|---|---|
| Molecular Weight | 269.01 g/mol |
| LogP | 3.11818 |
| Topological Polar Surface Area | 42.25 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 269.00513 |
| Heavy Atoms | 15 |
| Complexity | 384.9097 |
Chemical Identifiers
| CAS Number | 514857-57-9 |
|---|---|
| SMILES | CCOC1=C(C(=CC(=C1)C#N)Br)OCC |
Product Overview
3-Bromo-4,5-diethoxybenzonitrile (CAS 514857-57-9), with molecular formula C11H12BrNO2 and molecular weight 269.01 g/mol. IUPAC: 3-bromo-4,5-diethoxybenzonitrile.
Chemical Property Profile of 3-Bromo-4,5-diethoxybenzonitrile
Property Insights of 3-Bromo-4,5-diethoxybenzonitrile
The XLogP value of 3.11818 indicates that 3-Bromo-4,5-diethoxybenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.25 Ų, 3-Bromo-4,5-diethoxybenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Bromo-4,5-diethoxybenzonitrile has 0 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 3-Bromo-4,5-diethoxybenzonitrile?
The CAS number of 3-Bromo-4,5-diethoxybenzonitrile is 514857-57-9.
What is the molecular formula of 3-Bromo-4,5-diethoxybenzonitrile?
The molecular formula of 3-Bromo-4,5-diethoxybenzonitrile is C11H12BrNO2.
What is the molecular weight of 3-Bromo-4,5-diethoxybenzonitrile?
The molecular weight of 3-Bromo-4,5-diethoxybenzonitrile is 269.01 g/mol.
Where can I buy 3-Bromo-4,5-diethoxybenzonitrile?
You can request a quote for 3-Bromo-4,5-diethoxybenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromo-4,5-diethoxybenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromo-4,5-diethoxybenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.