3-Ethoxy-5-iodo-4-isopropoxybenzonitrile
TL;DR: 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile (CAS 445002-04-0) is a chemical compound with molecular formula C12H14INO2 and molecular weight 331.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethoxy-5-iodo-4-propan-2-yloxybenzonitrile
Also Known As: 3-ethoxy-5-iodo-4-isopropoxybenzonitrile, 3-ethoxy-5-iodo-4-propan-2-yloxybenzonitrile, 3-ethoxy-5-iodo-4-(propan-2-yloxy)benzonitrile, 5-ethoxy-3-iodo-4-(methylethoxy)benzenecarbonitrile
| Molecular Formula | C12H14INO2 |
|---|---|
| Molecular Weight | 331.01 g/mol |
| LogP | 3.34878 |
| Topological Polar Surface Area | 42.25 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 331.00693 |
| Heavy Atoms | 16 |
| Complexity | 410.21518 |
Chemical Identifiers
| CAS Number | 445002-04-0 |
|---|---|
| SMILES | CCOC1=C(C(=CC(=C1)C#N)I)OC(C)C |
Product Overview
3-Ethoxy-5-iodo-4-isopropoxybenzonitrile (CAS 445002-04-0), with molecular formula C12H14INO2 and molecular weight 331.01 g/mol. IUPAC: 3-ethoxy-5-iodo-4-propan-2-yloxybenzonitrile.
Chemical Property Profile of 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile
Property Insights of 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile
The XLogP value of 3.34878 indicates that 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile 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-Ethoxy-5-iodo-4-isopropoxybenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile 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-Ethoxy-5-iodo-4-isopropoxybenzonitrile?
The CAS number of 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile is 445002-04-0.
What is the molecular formula of 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile?
The molecular formula of 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile is C12H14INO2.
What is the molecular weight of 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile?
The molecular weight of 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile is 331.01 g/mol.
Where can I buy 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile?
You can request a quote for 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethoxy-5-iodo-4-isopropoxybenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.