4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile
TL;DR: 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile (CAS 5342-96-1) is a chemical compound with molecular formula C17H17N3O and molecular weight 279.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-benzoyl-4-(2-cyanoethyl)heptanedinitrile
Also Known As: 4-benzoyl-4-(2-cyanoethyl)heptanedinitrile, Tris(cyanoethyl)acetophenone, Phenacylidynetripropionitrile, Propionitrile, phenacylidynetri-, ZERO/000208
| Molecular Formula | C17H17N3O |
|---|---|
| Molecular Weight | 279.14 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 88.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 279.13718 |
| Heavy Atoms | 21 |
| Complexity | 440.0 |
Chemical Identifiers
| CAS Number | 5342-96-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)C(CCC#N)(CCC#N)CCC#N |
| InChIKey | CJSOIFOTLJQHEY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile (CAS 5342-96-1), with molecular formula C17H17N3O and molecular weight 279.14 g/mol. IUPAC: 4-benzoyl-4-(2-cyanoethyl)heptanedinitrile.
Chemical Property Profile of 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile
Property Insights of 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile. The TPSA of 88.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile. Following Lipinski's Rule of Five, 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile has 0 hydrogen bond donor(s) and 4 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-Benzoyl-4-(2-cyanoethyl)heptanedinitrile?
The CAS number of 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile is 5342-96-1.
What is the molecular formula of 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile?
The molecular formula of 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile is C17H17N3O.
What is the molecular weight of 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile?
The molecular weight of 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile is 279.14 g/mol.
Where can I buy 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile?
You can request a quote for 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.