4-Acetyl-4-(2-cyanoethyl)heptanedinitrile
TL;DR: 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile (CAS 126-50-1) is a chemical compound with molecular formula C12H15N3O and molecular weight 217.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-acetyl-4-(2-cyanoethyl)heptanedinitrile
Also Known As: 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile, Heptane,7-dinitrilo-, USAF B-122, starbld0011199, 1,1,1-Tris(2-cyanoethyl)acetone
| Molecular Formula | C12H15N3O |
|---|---|
| Molecular Weight | 217.12 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 88.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 217.1215 |
| Heavy Atoms | 16 |
| Complexity | 334.0 |
Chemical Identifiers
| CAS Number | 126-50-1 |
|---|---|
| SMILES | CC(=O)C(CCC#N)(CCC#N)CCC#N |
| InChIKey | JEQZAEPYFGSAIF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Acetyl-4-(2-cyanoethyl)heptanedinitrile (CAS 126-50-1), with molecular formula C12H15N3O and molecular weight 217.12 g/mol. IUPAC: 4-acetyl-4-(2-cyanoethyl)heptanedinitrile.
Chemical Property Profile of 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile
Property Insights of 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile
The XLogP value of -0.1 indicates that 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 88.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile. Following Lipinski's Rule of Five, 4-Acetyl-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-Acetyl-4-(2-cyanoethyl)heptanedinitrile?
The CAS number of 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile is 126-50-1.
What is the molecular formula of 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile?
The molecular formula of 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile is C12H15N3O.
What is the molecular weight of 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile?
The molecular weight of 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile is 217.12 g/mol.
Where can I buy 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile?
You can request a quote for 4-Acetyl-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-Acetyl-4-(2-cyanoethyl)heptanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.