异佛尔酮二异氰酸酯
TL;DR: 异佛尔酮二异氰酸酯 (CAS 4098-71-9) is a chemical compound with molecular formula C12H18N2O2 and molecular weight 222.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异佛尔酮二异氰酸酯
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
Also Known As: ISOPHORONE DIISOCYANATE, IPDI, Isophorone diamine diisocyanate, Vestanat IPDI, Isoforondiisocyanat
| Molecular Formula | C12H18N2O2 |
|---|---|
| Molecular Weight | 222.14 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 222.13683 |
| Heavy Atoms | 16 |
| Complexity | 352.0 |
| Melting Point | -60.0 °C |
| Boiling Point | 157.8 °C at 10 mmHg |
| Density | 1.056 to 1.062 at 20.0 °C |
| Solubility | less than 1 mg/mL at 77 °F (NTP, 1992) |
| Flash Point | greater than 93.3 °C |
| Vapor Pressure | 0.0003 mmHg at 20.0 °C ; 0.0007 mmHg at 50.0 °C |
Chemical Identifiers
| CAS Number | 4098-71-9 |
|---|---|
| SMILES | CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C |
| InChIKey | NIMLQBUJDJZYEJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异佛尔酮二异氰酸酯 (CAS 4098-71-9), with molecular formula C12H18N2O2 and molecular weight 222.14 g/mol. IUPAC: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
Chemical Property Profile of 异佛尔酮二异氰酸酯
Property Insights of 异佛尔酮二异氰酸酯
The XLogP value of 4.5 indicates that 异佛尔酮二异氰酸酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, 异佛尔酮二异氰酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异佛尔酮二异氰酸酯 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 异佛尔酮二异氰酸酯?
The CAS number of 异佛尔酮二异氰酸酯 is 4098-71-9.
What is the molecular formula of 异佛尔酮二异氰酸酯?
The molecular formula of 异佛尔酮二异氰酸酯 is C12H18N2O2.
What is the molecular weight of 异佛尔酮二异氰酸酯?
The molecular weight of 异佛尔酮二异氰酸酯 is 222.14 g/mol.
Where can I buy 异佛尔酮二异氰酸酯?
You can request a quote for 异佛尔酮二异氰酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异佛尔酮二异氰酸酯?
Yes, KEHONG BIO provides custom synthesis services for 异佛尔酮二异氰酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.