tert-Butyl isocyanate
TL;DR: tert-Butyl isocyanate (CAS 1609-86-5) is a chemical compound with molecular formula C5H9NO and molecular weight 99.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isocyanato-2-methylpropane
Also Known As: TERT-BUTYL ISOCYANATE, tert-butylisocyanate, 2-Isocyanato-2-methylpropane, t-butylisocyanate, Propane, 2-isocyanato-2-methyl-
| Molecular Formula | C5H9NO |
|---|---|
| Molecular Weight | 99.07 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 99.06841 |
| Heavy Atoms | 7 |
| Complexity | 95.0 |
| Density | 0.8670 @ 7°C |
Chemical Identifiers
| CAS Number | 1609-86-5 |
|---|---|
| SMILES | CC(C)(C)N=C=O |
| InChIKey | MGOLNIXAPIAKFM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl isocyanate (CAS 1609-86-5), with molecular formula C5H9NO and molecular weight 99.07 g/mol. IUPAC: 2-isocyanato-2-methylpropane.
Chemical Property Profile of tert-Butyl isocyanate
Property Insights of tert-Butyl isocyanate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, tert-Butyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 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 tert-Butyl isocyanate?
The CAS number of tert-Butyl isocyanate is 1609-86-5.
What is the molecular formula of tert-Butyl isocyanate?
The molecular formula of tert-Butyl isocyanate is C5H9NO.
What is the molecular weight of tert-Butyl isocyanate?
The molecular weight of tert-Butyl isocyanate is 99.07 g/mol.
Where can I buy tert-Butyl isocyanate?
You can request a quote for tert-Butyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.