![4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile structure](/static/products/845/845866-73-1.png)
4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile
TL;DR: 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile (CAS 845866-73-1) is a chemical compound with molecular formula C13H15N3 and molecular weight 213.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzonitrile
Also Known As: 2-Methyl-4-phenylpyrimidine, 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzonitrile, 4-(2,5-DIAZA-BICYCLO[2.2.1]HEPT-2-YLMETHYL)-BENZONITRILE, (1S,4S)-4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile, 4-(2,5-diazabicyclo[2.2.1]hept-2-ylmethyl)benzonitrile
| Molecular Formula | C13H15N3 |
|---|---|
| Molecular Weight | 213.13 g/mol |
| LogP | 1.10438 |
| Topological Polar Surface Area | 39.06 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 213.1266 |
| Heavy Atoms | 16 |
| Complexity | 417.799 |
Chemical Identifiers
| CAS Number | 845866-73-1 |
|---|---|
| SMILES | C1C2CNC1CN2CC3=CC=C(C=C3)C#N |
Product Overview
4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile (CAS 845866-73-1), with molecular formula C13H15N3 and molecular weight 213.13 g/mol. IUPAC: 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzonitrile.
Chemical Property Profile of 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile
Property Insights of 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile
The XLogP value of 1.10438 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile. With a topological polar surface area (TPSA) of 39.06 Ų, 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile has 1 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-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile?
The CAS number of 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile is 845866-73-1.
What is the molecular formula of 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile?
The molecular formula of 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile is C13H15N3.
What is the molecular weight of 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile?
The molecular weight of 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile is 213.13 g/mol.
Where can I buy 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile?
You can request a quote for 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.