4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile
TL;DR: 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile (CAS 7461-85-0) is a chemical compound with molecular formula C18H19N3O and molecular weight 293.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile
Also Known As: 4- -4- heptanedinitrile, 4-(2-cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile, 4-(2-Cyanoethyl)-4-p-toluoylheptanedinitrile, Heptanedinitrile, 4-(2-cyanoethyl)-4-(p-toluoyl)-, Heptanedinitrile, 4-(2-cyanoethyl)-4-(4-methylbenzoyl)-
| Molecular Formula | C18H19N3O |
|---|---|
| Molecular Weight | 293.15 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 88.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 293.1528 |
| Heavy Atoms | 22 |
| Complexity | 466.0 |
Chemical Identifiers
| CAS Number | 7461-85-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)C(CCC#N)(CCC#N)CCC#N |
| InChIKey | FEGPPHGAJSUBAE-UHFFFAOYSA-N |
Product Overview
4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile (CAS 7461-85-0), with molecular formula C18H19N3O and molecular weight 293.15 g/mol. IUPAC: 4-(2-cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile.
Chemical Property Profile of 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile
Property Insights of 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile. The TPSA of 88.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile. Following Lipinski's Rule of Five, 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)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-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile?
The CAS number of 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile is 7461-85-0.
What is the molecular formula of 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile?
The molecular formula of 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile is C18H19N3O.
What is the molecular weight of 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile?
The molecular weight of 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile is 293.15 g/mol.
Where can I buy 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile?
You can request a quote for 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.