1,1,3,3-Tetramethylbutyl isocyanide
TL;DR: 1,1,3,3-Tetramethylbutyl isocyanide (CAS 14542-93-9) is a chemical compound with molecular formula C9H17N and molecular weight 139.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isocyano-2,4,4-trimethylpentane
Also Known As: 1,1,3,3-Tetramethylbutyl isocyanide, tert-Octylisocyanide, Walborsky's reagent, Pentane, 2-isocyano-2,4,4-trimethyl-, tert-Octyl isocyanide
| Molecular Formula | C9H17N |
|---|---|
| Molecular Weight | 139.14 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 4.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 139.1361 |
| Heavy Atoms | 10 |
| Complexity | 151.0 |
Chemical Identifiers
| CAS Number | 14542-93-9 |
|---|---|
| SMILES | CC(C)(C)CC(C)(C)[N+]#[C-] |
| InChIKey | YVPXQMYCTGCWBE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1,3,3-Tetramethylbutyl isocyanide (CAS 14542-93-9), with molecular formula C9H17N and molecular weight 139.14 g/mol. IUPAC: 2-isocyano-2,4,4-trimethylpentane.
Chemical Property Profile of 1,1,3,3-Tetramethylbutyl isocyanide
Property Insights of 1,1,3,3-Tetramethylbutyl isocyanide
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1,3,3-Tetramethylbutyl isocyanide. With a topological polar surface area (TPSA) of 4.4 Ų, 1,1,3,3-Tetramethylbutyl isocyanide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,3,3-Tetramethylbutyl isocyanide has 0 hydrogen bond donor(s) and 1 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 1,1,3,3-Tetramethylbutyl isocyanide?
The CAS number of 1,1,3,3-Tetramethylbutyl isocyanide is 14542-93-9.
What is the molecular formula of 1,1,3,3-Tetramethylbutyl isocyanide?
The molecular formula of 1,1,3,3-Tetramethylbutyl isocyanide is C9H17N.
What is the molecular weight of 1,1,3,3-Tetramethylbutyl isocyanide?
The molecular weight of 1,1,3,3-Tetramethylbutyl isocyanide is 139.14 g/mol.
Where can I buy 1,1,3,3-Tetramethylbutyl isocyanide?
You can request a quote for 1,1,3,3-Tetramethylbutyl isocyanide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,3,3-Tetramethylbutyl isocyanide?
Yes, KEHONG BIO provides custom synthesis services for 1,1,3,3-Tetramethylbutyl isocyanide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.