1,1-Dipropylbutyl isocyanate
TL;DR: 1,1-Dipropylbutyl isocyanate (CAS 56065-35-1) is a chemical compound with molecular formula C11H21NO and molecular weight 183.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isocyanato-4-propylheptane
Also Known As: 4-isocyanato-4-propylheptane, 1,1-Dipropylbutyl isocyanate, 1,1-dipropyl-butyl isocyanate, 1,1-di-n-propyl-n-butylisocyanate, Heptane,4-isocyanato-4-propyl-
| Molecular Formula | C11H21NO |
|---|---|
| Molecular Weight | 183.16 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 183.16231 |
| Heavy Atoms | 13 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 56065-35-1 |
|---|---|
| SMILES | CCCC(CCC)(CCC)N=C=O |
| InChIKey | GXJWKOQDAJVDKL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1-Dipropylbutyl isocyanate (CAS 56065-35-1), with molecular formula C11H21NO and molecular weight 183.16 g/mol. IUPAC: 4-isocyanato-4-propylheptane.
Chemical Property Profile of 1,1-Dipropylbutyl isocyanate
Property Insights of 1,1-Dipropylbutyl isocyanate
The XLogP value of 4.6 indicates that 1,1-Dipropylbutyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 1,1-Dipropylbutyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1-Dipropylbutyl 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 1,1-Dipropylbutyl isocyanate?
The CAS number of 1,1-Dipropylbutyl isocyanate is 56065-35-1.
What is the molecular formula of 1,1-Dipropylbutyl isocyanate?
The molecular formula of 1,1-Dipropylbutyl isocyanate is C11H21NO.
What is the molecular weight of 1,1-Dipropylbutyl isocyanate?
The molecular weight of 1,1-Dipropylbutyl isocyanate is 183.16 g/mol.
Where can I buy 1,1-Dipropylbutyl isocyanate?
You can request a quote for 1,1-Dipropylbutyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1-Dipropylbutyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1,1-Dipropylbutyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.