2-Methylpropyl isocyanate
TL;DR: 2-Methylpropyl isocyanate (CAS 1873-29-6) is a chemical compound with molecular formula C5H9NO and molecular weight 99.06841 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isocyanato-2-methylpropane
Also Known As: Isobutyl isocyanate, 1-Isocyanato-2-methylpropane, 2-Methylpropyl isocyanate, isobutylisocyanate, Propane, 1-isocyanato-2-methyl-
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C5H9NO |
| Molecular Weight | 99.06841 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 99.06841 Da |
| Heavy Atoms | 7 |
| Complexity | 82.0 |
| SMILES | CC(C)CN=C=O |
| InChIKey | NNZVKALEGZPYKL-UHFFFAOYSA-N |
Chemical Property Profile of 2-Methylpropyl isocyanate
Property Insights of 2-Methylpropyl isocyanate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methylpropyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, 2-Methylpropyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylpropyl 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
What is the CAS number of 2-Methylpropyl isocyanate?
The CAS number of 2-Methylpropyl isocyanate is 1873-29-6.
What is the molecular formula of 2-Methylpropyl isocyanate?
The molecular formula of 2-Methylpropyl isocyanate is C5H9NO.
What is the molecular weight of 2-Methylpropyl isocyanate?
The molecular weight of 2-Methylpropyl isocyanate is 99.06841 g/mol.
Where can I buy 2-Methylpropyl isocyanate?
You can request a quote for 2-Methylpropyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Methylpropyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 2-Methylpropyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.