4-(Pyrimidin-4-yl)benzonitrile
TL;DR: 4-(Pyrimidin-4-yl)benzonitrile (CAS 879063-33-9) is a chemical compound with molecular formula C11H7N3 and molecular weight 181.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-pyrimidin-4-ylbenzonitrile
Also Known As: Benzonitrile,4- -, 4-(pyrimidin-4-yl)benzonitrile, 4-pyrimidin-4-ylbenzonitrile, 4-Pyrimidin-4-yl-benzonitrile, benzonitrile, 4-(4-pyrimidinyl)-
| Molecular Formula | C11H7N3 |
|---|---|
| Molecular Weight | 181.06 g/mol |
| LogP | 2.01528 |
| Topological Polar Surface Area | 49.57 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 181.064 |
| Heavy Atoms | 14 |
| Complexity | 454.14136 |
Chemical Identifiers
| CAS Number | 879063-33-9 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)C2=NC=NC=C2 |
Product Overview
4-(Pyrimidin-4-yl)benzonitrile (CAS 879063-33-9), with molecular formula C11H7N3 and molecular weight 181.06 g/mol. IUPAC: 4-pyrimidin-4-ylbenzonitrile.
Chemical Property Profile of 4-(Pyrimidin-4-yl)benzonitrile
Property Insights of 4-(Pyrimidin-4-yl)benzonitrile
The XLogP value of 2.01528 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Pyrimidin-4-yl)benzonitrile. With a topological polar surface area (TPSA) of 49.57 Ų, 4-(Pyrimidin-4-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Pyrimidin-4-yl)benzonitrile 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-(Pyrimidin-4-yl)benzonitrile?
The CAS number of 4-(Pyrimidin-4-yl)benzonitrile is 879063-33-9.
What is the molecular formula of 4-(Pyrimidin-4-yl)benzonitrile?
The molecular formula of 4-(Pyrimidin-4-yl)benzonitrile is C11H7N3.
What is the molecular weight of 4-(Pyrimidin-4-yl)benzonitrile?
The molecular weight of 4-(Pyrimidin-4-yl)benzonitrile is 181.06 g/mol.
Where can I buy 4-(Pyrimidin-4-yl)benzonitrile?
You can request a quote for 4-(Pyrimidin-4-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Pyrimidin-4-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Pyrimidin-4-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.