Pentane, 1-isocyanato-
TL;DR: Pentane, 1-isocyanato- (CAS 3954-13-0) is a chemical compound with molecular formula C6H11NO and molecular weight 113.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanatopentane
Also Known As: Pentyl isocyanate, 1-isocyanatopentane, pentylisocyanate, Pentane, 1-isocyanato-, 1-Pentyl isocyanate
| Molecular Formula | C6H11NO |
|---|---|
| Molecular Weight | 113.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 113.08406 |
| Heavy Atoms | 8 |
| Complexity | 84.0 |
Chemical Identifiers
| CAS Number | 3954-13-0 |
|---|---|
| SMILES | CCCCCN=C=O |
| InChIKey | VRVUKQWNRPNACD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentane, 1-isocyanato- (CAS 3954-13-0), with molecular formula C6H11NO and molecular weight 113.08 g/mol. IUPAC: 1-isocyanatopentane.
Chemical Property Profile of Pentane, 1-isocyanato-
Property Insights of Pentane, 1-isocyanato-
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pentane, 1-isocyanato-. With a topological polar surface area (TPSA) of 29.4 Ų, Pentane, 1-isocyanato- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentane, 1-isocyanato- 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 Pentane, 1-isocyanato-?
The CAS number of Pentane, 1-isocyanato- is 3954-13-0.
What is the molecular formula of Pentane, 1-isocyanato-?
The molecular formula of Pentane, 1-isocyanato- is C6H11NO.
What is the molecular weight of Pentane, 1-isocyanato-?
The molecular weight of Pentane, 1-isocyanato- is 113.08 g/mol.
Where can I buy Pentane, 1-isocyanato-?
You can request a quote for Pentane, 1-isocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentane, 1-isocyanato-?
Yes, KEHONG BIO provides custom synthesis services for Pentane, 1-isocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.