1,4-Cyclohexane diisocyanate
TL;DR: 1,4-Cyclohexane diisocyanate (CAS 7517-76-2) is a chemical compound with molecular formula C8H10N2O2 and molecular weight 166.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4-diisocyanatocyclohexane
Also Known As: 1,4-Diisocyanatocyclohexane, Trans-1,4-Cyclohexane Diisocyanate, 1,4-Cyclohexane diisocyanate, Cyclohexane diisocyanate, cyclohex-1,4-ylene diisocyanate
| Molecular Formula | C8H10N2O2 |
|---|---|
| Molecular Weight | 166.07 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 166.07423 |
| Heavy Atoms | 12 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 7517-76-2 |
|---|---|
| SMILES | C1CC(CCC1N=C=O)N=C=O |
| InChIKey | CDMDQYCEEKCBGR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Cyclohexane diisocyanate (CAS 7517-76-2), with molecular formula C8H10N2O2 and molecular weight 166.07 g/mol. IUPAC: 1,4-diisocyanatocyclohexane.
Chemical Property Profile of 1,4-Cyclohexane diisocyanate
Property Insights of 1,4-Cyclohexane diisocyanate
The XLogP value of 3.0 indicates that 1,4-Cyclohexane diisocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, 1,4-Cyclohexane diisocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-Cyclohexane diisocyanate 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 1,4-Cyclohexane diisocyanate?
The CAS number of 1,4-Cyclohexane diisocyanate is 7517-76-2.
What is the molecular formula of 1,4-Cyclohexane diisocyanate?
The molecular formula of 1,4-Cyclohexane diisocyanate is C8H10N2O2.
What is the molecular weight of 1,4-Cyclohexane diisocyanate?
The molecular weight of 1,4-Cyclohexane diisocyanate is 166.07 g/mol.
Where can I buy 1,4-Cyclohexane diisocyanate?
You can request a quote for 1,4-Cyclohexane diisocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Cyclohexane diisocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Cyclohexane diisocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.