3-(Azepan-1-yl)-3-oxopropanenitrile
TL;DR: 3-(Azepan-1-yl)-3-oxopropanenitrile (CAS 15029-31-9) is a chemical compound with molecular formula C9H14N2O and molecular weight 166.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(azepan-1-yl)-3-oxopropanenitrile
Also Known As: 3-(azepan-1-yl)-3-oxopropanenitrile, 3-Azepan-1-yl-3-oxo-propionitrile, 2-Cyano-N-cyclohexyl-acetamide, BAS 00329577, 3-(1-Azepanyl)-3-oxopropanenitrile #
| Molecular Formula | C9H14N2O |
|---|---|
| Molecular Weight | 166.11 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 44.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 166.11061 |
| Heavy Atoms | 12 |
| Complexity | 196.0 |
Chemical Identifiers
| CAS Number | 15029-31-9 |
|---|---|
| SMILES | C1CCCN(CC1)C(=O)CC#N |
| InChIKey | RQFYTYZQYOWZRM-UHFFFAOYSA-N |
Product Overview
3-(Azepan-1-yl)-3-oxopropanenitrile (CAS 15029-31-9), with molecular formula C9H14N2O and molecular weight 166.11 g/mol. IUPAC: 3-(azepan-1-yl)-3-oxopropanenitrile.
Chemical Property Profile of 3-(Azepan-1-yl)-3-oxopropanenitrile
Property Insights of 3-(Azepan-1-yl)-3-oxopropanenitrile
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Azepan-1-yl)-3-oxopropanenitrile. With a topological polar surface area (TPSA) of 44.1 Ų, 3-(Azepan-1-yl)-3-oxopropanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Azepan-1-yl)-3-oxopropanenitrile 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-(Azepan-1-yl)-3-oxopropanenitrile?
The CAS number of 3-(Azepan-1-yl)-3-oxopropanenitrile is 15029-31-9.
What is the molecular formula of 3-(Azepan-1-yl)-3-oxopropanenitrile?
The molecular formula of 3-(Azepan-1-yl)-3-oxopropanenitrile is C9H14N2O.
What is the molecular weight of 3-(Azepan-1-yl)-3-oxopropanenitrile?
The molecular weight of 3-(Azepan-1-yl)-3-oxopropanenitrile is 166.11 g/mol.
Where can I buy 3-(Azepan-1-yl)-3-oxopropanenitrile?
You can request a quote for 3-(Azepan-1-yl)-3-oxopropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Azepan-1-yl)-3-oxopropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Azepan-1-yl)-3-oxopropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.