Hexyl isocyanate
TL;DR: Hexyl isocyanate (CAS 2525-62-4) is a chemical compound with molecular formula C7H13NO and molecular weight 127.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanatohexane
Also Known As: Hexyl isocyanate, 1-Isocyanatohexane, 1-Hexyl isocyanate, Hexane, 1-isocyanato-, n-Hexyl isocyanate
| Molecular Formula | C7H13NO |
|---|---|
| Molecular Weight | 127.10 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 127.09972 |
| Heavy Atoms | 9 |
| Complexity | 95.0 |
Chemical Identifiers
| CAS Number | 2525-62-4 |
|---|---|
| SMILES | CCCCCCN=C=O |
| InChIKey | ANJPRQPHZGHVQB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl isocyanate (CAS 2525-62-4), with molecular formula C7H13NO and molecular weight 127.10 g/mol. IUPAC: 1-isocyanatohexane.
Chemical Property Profile of Hexyl isocyanate
Property Insights of Hexyl isocyanate
The XLogP value of 3.3 indicates that Hexyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, Hexyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl isocyanate has 0 hydrogen bond donor(s) and 2 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 Hexyl isocyanate?
The CAS number of Hexyl isocyanate is 2525-62-4.
What is the molecular formula of Hexyl isocyanate?
The molecular formula of Hexyl isocyanate is C7H13NO.
What is the molecular weight of Hexyl isocyanate?
The molecular weight of Hexyl isocyanate is 127.10 g/mol.
Where can I buy Hexyl isocyanate?
You can request a quote for Hexyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.