3-Isopropoxypropiononitrile
TL;DR: 3-Isopropoxypropiononitrile (CAS 110-47-4) 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.
3-propan-2-yloxypropanenitrile
Also Known As: 3-Isopropoxypropanenitrile, 3-Isopropoxypropionitrile, beta-Isopropoxypropionitrile, 3-propan-2-yloxypropanenitrile, 3-Isopropoxypropiononitrile
| Molecular Formula | C6H11NO |
|---|---|
| Molecular Weight | 113.08 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 33.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 113.08406 |
| Heavy Atoms | 8 |
| Complexity | 89.0 |
Chemical Identifiers
| CAS Number | 110-47-4 |
|---|---|
| SMILES | CC(C)OCCC#N |
| InChIKey | BMSYXLRQGIFLFO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Isopropoxypropiononitrile (CAS 110-47-4), with molecular formula C6H11NO and molecular weight 113.08 g/mol. IUPAC: 3-propan-2-yloxypropanenitrile.
Chemical Property Profile of 3-Isopropoxypropiononitrile
Property Insights of 3-Isopropoxypropiononitrile
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isopropoxypropiononitrile. With a topological polar surface area (TPSA) of 33.0 Ų, 3-Isopropoxypropiononitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isopropoxypropiononitrile 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 3-Isopropoxypropiononitrile?
The CAS number of 3-Isopropoxypropiononitrile is 110-47-4.
What is the molecular formula of 3-Isopropoxypropiononitrile?
The molecular formula of 3-Isopropoxypropiononitrile is C6H11NO.
What is the molecular weight of 3-Isopropoxypropiononitrile?
The molecular weight of 3-Isopropoxypropiononitrile is 113.08 g/mol.
Where can I buy 3-Isopropoxypropiononitrile?
You can request a quote for 3-Isopropoxypropiononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isopropoxypropiononitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Isopropoxypropiononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.