4-Oxo-4-(pyridin-4-yl)butanenitrile
TL;DR: 4-Oxo-4-(pyridin-4-yl)butanenitrile (CAS 49835-53-2) is a chemical compound with molecular formula C9H8N2O and molecular weight 160.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-oxo-4-pyridin-4-ylbutanenitrile
Also Known As: 4-oxo-4-(pyridin-4-yl)butanenitrile, 4-oxo-4-pyridin-4-ylbutanenitrile, 4-oxo-4-(4-pyridinyl)butanenitrile, 870-923-9, RefChem:526177
| Molecular Formula | C9H8N2O |
|---|---|
| Molecular Weight | 160.06 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 53.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 160.06366 |
| Heavy Atoms | 12 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 49835-53-2 |
|---|---|
| SMILES | C1=CN=CC=C1C(=O)CCC#N |
| InChIKey | UTISRGMYIPHHBR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Oxo-4-(pyridin-4-yl)butanenitrile (CAS 49835-53-2), with molecular formula C9H8N2O and molecular weight 160.06 g/mol. IUPAC: 4-oxo-4-pyridin-4-ylbutanenitrile.
Chemical Property Profile of 4-Oxo-4-(pyridin-4-yl)butanenitrile
Property Insights of 4-Oxo-4-(pyridin-4-yl)butanenitrile
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Oxo-4-(pyridin-4-yl)butanenitrile. With a topological polar surface area (TPSA) of 53.8 Ų, 4-Oxo-4-(pyridin-4-yl)butanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Oxo-4-(pyridin-4-yl)butanenitrile has 0 hydrogen bond donor(s) and 3 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 4-Oxo-4-(pyridin-4-yl)butanenitrile?
The CAS number of 4-Oxo-4-(pyridin-4-yl)butanenitrile is 49835-53-2.
What is the molecular formula of 4-Oxo-4-(pyridin-4-yl)butanenitrile?
The molecular formula of 4-Oxo-4-(pyridin-4-yl)butanenitrile is C9H8N2O.
What is the molecular weight of 4-Oxo-4-(pyridin-4-yl)butanenitrile?
The molecular weight of 4-Oxo-4-(pyridin-4-yl)butanenitrile is 160.06 g/mol.
Where can I buy 4-Oxo-4-(pyridin-4-yl)butanenitrile?
You can request a quote for 4-Oxo-4-(pyridin-4-yl)butanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Oxo-4-(pyridin-4-yl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Oxo-4-(pyridin-4-yl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.