Methyl 2-(2,2-dicyanoethenyl)benzoate
TL;DR: Methyl 2-(2,2-dicyanoethenyl)benzoate (CAS 2826-29-1) is a chemical compound with molecular formula C12H8N2O2 and molecular weight 212.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(2,2-dicyanoethenyl)benzoate
Also Known As: methyl 2-(2,2-dicyanoethenyl)benzoate, Benzoic acid, 2-(2,2-dicyanoethenyl)-, methyl ester, RefChem:353773
| Molecular Formula | C12H8N2O2 |
|---|---|
| Molecular Weight | 212.06 g/mol |
| LogP | 1.90376 |
| Topological Polar Surface Area | 73.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 212.05858 |
| Heavy Atoms | 16 |
| Complexity | 502.55566 |
Chemical Identifiers
| CAS Number | 2826-29-1 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1C=C(C#N)C#N |
Product Overview
Methyl 2-(2,2-dicyanoethenyl)benzoate (CAS 2826-29-1), with molecular formula C12H8N2O2 and molecular weight 212.06 g/mol. IUPAC: methyl 2-(2,2-dicyanoethenyl)benzoate.
Chemical Property Profile of Methyl 2-(2,2-dicyanoethenyl)benzoate
Property Insights of Methyl 2-(2,2-dicyanoethenyl)benzoate
The XLogP value of 1.90376 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-(2,2-dicyanoethenyl)benzoate. The TPSA of 73.88 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-(2,2-dicyanoethenyl)benzoate. Following Lipinski's Rule of Five, Methyl 2-(2,2-dicyanoethenyl)benzoate 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 Methyl 2-(2,2-dicyanoethenyl)benzoate?
The CAS number of Methyl 2-(2,2-dicyanoethenyl)benzoate is 2826-29-1.
What is the molecular formula of Methyl 2-(2,2-dicyanoethenyl)benzoate?
The molecular formula of Methyl 2-(2,2-dicyanoethenyl)benzoate is C12H8N2O2.
What is the molecular weight of Methyl 2-(2,2-dicyanoethenyl)benzoate?
The molecular weight of Methyl 2-(2,2-dicyanoethenyl)benzoate is 212.06 g/mol.
Where can I buy Methyl 2-(2,2-dicyanoethenyl)benzoate?
You can request a quote for Methyl 2-(2,2-dicyanoethenyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-(2,2-dicyanoethenyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-(2,2-dicyanoethenyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.