Cyanomethyl 3-iodobenzoate
TL;DR: Cyanomethyl 3-iodobenzoate (CAS 727698-39-7) is a chemical compound with molecular formula C9H6INO2 and molecular weight 286.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
cyanomethyl 3-iodobenzoate
Also Known As: cyanomethyl 3-iodobenzoate
| Molecular Formula | C9H6INO2 |
|---|---|
| Molecular Weight | 286.94 g/mol |
| LogP | 1.97158 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 286.94434 |
| Heavy Atoms | 13 |
| Complexity | 356.8775 |
Chemical Identifiers
| CAS Number | 727698-39-7 |
|---|---|
| SMILES | C1=CC(=CC(=C1)I)C(=O)OCC#N |
Product Overview
Cyanomethyl 3-iodobenzoate (CAS 727698-39-7), with molecular formula C9H6INO2 and molecular weight 286.94 g/mol. IUPAC: cyanomethyl 3-iodobenzoate.
Chemical Property Profile of Cyanomethyl 3-iodobenzoate
Property Insights of Cyanomethyl 3-iodobenzoate
The XLogP value of 1.97158 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cyanomethyl 3-iodobenzoate. With a topological polar surface area (TPSA) of 50.09 Ų, Cyanomethyl 3-iodobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cyanomethyl 3-iodobenzoate 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 Cyanomethyl 3-iodobenzoate?
The CAS number of Cyanomethyl 3-iodobenzoate is 727698-39-7.
What is the molecular formula of Cyanomethyl 3-iodobenzoate?
The molecular formula of Cyanomethyl 3-iodobenzoate is C9H6INO2.
What is the molecular weight of Cyanomethyl 3-iodobenzoate?
The molecular weight of Cyanomethyl 3-iodobenzoate is 286.94 g/mol.
Where can I buy Cyanomethyl 3-iodobenzoate?
You can request a quote for Cyanomethyl 3-iodobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cyanomethyl 3-iodobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Cyanomethyl 3-iodobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.