Cinnamylidene malononitrile
TL;DR: Cinnamylidene malononitrile (CAS 5439-39-4) is a chemical compound with molecular formula C12H8N2 and molecular weight 180.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-cinnamylidenepropanedinitrile
Also Known As: cinnamylidene malononitrile, 2-cinnamylidenepropanedinitrile, 1,1-Dicyano-4-phenylbutadiene, Propanedinitrile,2-(3-phenyl-2-propen-1-ylidene)-, Propanedinitrile, 2-(3-phenyl-2-propen-1-ylidene)-
| Molecular Formula | C12H8N2 |
|---|---|
| Molecular Weight | 180.07 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 180.06874 |
| Heavy Atoms | 14 |
| Complexity | 308.0 |
Chemical Identifiers
| CAS Number | 5439-39-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)C=CC=C(C#N)C#N |
| InChIKey | BQOCYDLOAKZPQE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Cinnamylidene malononitrile (CAS 5439-39-4), with molecular formula C12H8N2 and molecular weight 180.07 g/mol. IUPAC: 2-cinnamylidenepropanedinitrile.
Chemical Property Profile of Cinnamylidene malononitrile
Property Insights of Cinnamylidene malononitrile
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cinnamylidene malononitrile. With a topological polar surface area (TPSA) of 47.6 Ų, Cinnamylidene malononitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cinnamylidene malononitrile has 0 hydrogen bond donor(s) and 2 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 Cinnamylidene malononitrile?
The CAS number of Cinnamylidene malononitrile is 5439-39-4.
What is the molecular formula of Cinnamylidene malononitrile?
The molecular formula of Cinnamylidene malononitrile is C12H8N2.
What is the molecular weight of Cinnamylidene malononitrile?
The molecular weight of Cinnamylidene malononitrile is 180.07 g/mol.
Where can I buy Cinnamylidene malononitrile?
You can request a quote for Cinnamylidene malononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cinnamylidene malononitrile?
Yes, KEHONG BIO provides custom synthesis services for Cinnamylidene malononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.