1,3-Diisocyanato-2-methylcyclohexane
TL;DR: 1,3-Diisocyanato-2-methylcyclohexane (CAS 13912-56-6) is a chemical compound with molecular formula C9H12N2O2 and molecular weight 180.08987 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-diisocyanato-2-methylcyclohexane
Also Known As: 1,3-Diisocyanato-2-methylcyclohexane, KST-1B0442, 2-Methyl-1,3-cyclohexylenediisocyanate, EINECS 237-683-1
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H12N2O2 |
| Molecular Weight | 180.08987 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 180.08987 Da |
| Heavy Atoms | 13 |
| Complexity | 239.0 |
| SMILES | CC1C(CCCC1N=C=O)N=C=O |
| InChIKey | OHTRJOZKRSVAOX-UHFFFAOYSA-N |
Chemical Property Profile of 1,3-Diisocyanato-2-methylcyclohexane
Property Insights of 1,3-Diisocyanato-2-methylcyclohexane
The XLogP value of 3.5 indicates that 1,3-Diisocyanato-2-methylcyclohexane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, 1,3-Diisocyanato-2-methylcyclohexane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Diisocyanato-2-methylcyclohexane 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
What is the CAS number of 1,3-Diisocyanato-2-methylcyclohexane?
The CAS number of 1,3-Diisocyanato-2-methylcyclohexane is 13912-56-6.
What is the molecular formula of 1,3-Diisocyanato-2-methylcyclohexane?
The molecular formula of 1,3-Diisocyanato-2-methylcyclohexane is C9H12N2O2.
What is the molecular weight of 1,3-Diisocyanato-2-methylcyclohexane?
The molecular weight of 1,3-Diisocyanato-2-methylcyclohexane is 180.08987 g/mol.
Where can I buy 1,3-Diisocyanato-2-methylcyclohexane?
You can request a quote for 1,3-Diisocyanato-2-methylcyclohexane directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Diisocyanato-2-methylcyclohexane?
Yes, CoreyChem provides custom synthesis services for 1,3-Diisocyanato-2-methylcyclohexane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.