4-Phenylbut-3-ene-1,1,2-tricarbonitrile
TL;DR: 4-Phenylbut-3-ene-1,1,2-tricarbonitrile (CAS 5439-41-8) is a chemical compound with molecular formula C13H9N3 and molecular weight 207.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-phenylbut-3-ene-1,1,2-tricarbonitrile
Also Known As: 4-phenylbut-3-ene-1,1,2-tricarbonitrile, (E)-4-phenylbut-3-ene-1,1,2-tricarbonitrile
| Molecular Formula | C13H9N3 |
|---|---|
| Molecular Weight | 207.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 71.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 207.07965 |
| Heavy Atoms | 16 |
| Complexity | 373.0 |
Chemical Identifiers
| CAS Number | 5439-41-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C=CC(C#N)C(C#N)C#N |
| InChIKey | XXPBBNYOUHAIEJ-UHFFFAOYSA-N |
Product Overview
4-Phenylbut-3-ene-1,1,2-tricarbonitrile (CAS 5439-41-8), with molecular formula C13H9N3 and molecular weight 207.08 g/mol. IUPAC: 4-phenylbut-3-ene-1,1,2-tricarbonitrile.
Chemical Property Profile of 4-Phenylbut-3-ene-1,1,2-tricarbonitrile
Property Insights of 4-Phenylbut-3-ene-1,1,2-tricarbonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Phenylbut-3-ene-1,1,2-tricarbonitrile. The TPSA of 71.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Phenylbut-3-ene-1,1,2-tricarbonitrile. Following Lipinski's Rule of Five, 4-Phenylbut-3-ene-1,1,2-tricarbonitrile 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-Phenylbut-3-ene-1,1,2-tricarbonitrile?
The CAS number of 4-Phenylbut-3-ene-1,1,2-tricarbonitrile is 5439-41-8.
What is the molecular formula of 4-Phenylbut-3-ene-1,1,2-tricarbonitrile?
The molecular formula of 4-Phenylbut-3-ene-1,1,2-tricarbonitrile is C13H9N3.
What is the molecular weight of 4-Phenylbut-3-ene-1,1,2-tricarbonitrile?
The molecular weight of 4-Phenylbut-3-ene-1,1,2-tricarbonitrile is 207.08 g/mol.
Where can I buy 4-Phenylbut-3-ene-1,1,2-tricarbonitrile?
You can request a quote for 4-Phenylbut-3-ene-1,1,2-tricarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Phenylbut-3-ene-1,1,2-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Phenylbut-3-ene-1,1,2-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.