Ethyl 6-isocyanatohexanoate
TL;DR: Ethyl 6-isocyanatohexanoate (CAS 5100-36-7) is a chemical compound with molecular formula C9H15NO3 and molecular weight 185.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-isocyanatohexanoate
Also Known As: Ethyl 6-isocyanatohexanoate, Ethyl6-isocyanatohexanoate, ethyl 6-isocyanatocaproate, Ethyl 6-isocyanatohexanoate, 98%, 6-isocyanato-hexanoic acid ethyl ester
| Molecular Formula | C9H15NO3 |
|---|---|
| Molecular Weight | 185.11 g/mol |
| LogP | 1.4457 |
| Topological Polar Surface Area | 55.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 185.1052 |
| Heavy Atoms | 13 |
| Complexity | 185.29883 |
Chemical Identifiers
| CAS Number | 5100-36-7 |
|---|---|
| SMILES | CCOC(=O)CCCCCN=C=O |
Product Overview
Ethyl 6-isocyanatohexanoate (CAS 5100-36-7), with molecular formula C9H15NO3 and molecular weight 185.11 g/mol. IUPAC: ethyl 6-isocyanatohexanoate.
Chemical Property Profile of Ethyl 6-isocyanatohexanoate
Property Insights of Ethyl 6-isocyanatohexanoate
The XLogP value of 1.4457 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 6-isocyanatohexanoate. With a topological polar surface area (TPSA) of 55.73 Ų, Ethyl 6-isocyanatohexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 6-isocyanatohexanoate 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 Ethyl 6-isocyanatohexanoate?
The CAS number of Ethyl 6-isocyanatohexanoate is 5100-36-7.
What is the molecular formula of Ethyl 6-isocyanatohexanoate?
The molecular formula of Ethyl 6-isocyanatohexanoate is C9H15NO3.
What is the molecular weight of Ethyl 6-isocyanatohexanoate?
The molecular weight of Ethyl 6-isocyanatohexanoate is 185.11 g/mol.
Where can I buy Ethyl 6-isocyanatohexanoate?
You can request a quote for Ethyl 6-isocyanatohexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 6-isocyanatohexanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 6-isocyanatohexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.