4-(2,2-二氰基乙烯基)苯甲酸甲酯
TL;DR: 4-(2,2-二氰基乙烯基)苯甲酸甲酯 (CAS 3129-16-6) 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.
4-(2,2-二氰基乙烯基)苯甲酸甲酯
methyl 4-(2,2-dicyanoethenyl)benzoate
Also Known As: Methyl 4-(2,2-dicyanovinyl)benzoate, methyl 4-(2,2-dicyanoethenyl)benzoate, methyl 4-(2,2-dicyanoeth-1-en-1-yl)benzoate, 4-Carbomethoxybenzylidene malononitrile, 4-methoxycarbonylbenzilidenemalononitrile
| Molecular Formula | C12H8N2O2 |
|---|---|
| Molecular Weight | 212.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 73.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 212.05858 |
| Heavy Atoms | 16 |
| Complexity | 368.0 |
Chemical Identifiers
| CAS Number | 3129-16-6 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C=C(C#N)C#N |
| InChIKey | FBOCHORMPUIPSN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2,2-二氰基乙烯基)苯甲酸甲酯 (CAS 3129-16-6), with molecular formula C12H8N2O2 and molecular weight 212.06 g/mol. IUPAC: methyl 4-(2,2-dicyanoethenyl)benzoate.
Chemical Property Profile of 4-(2,2-二氰基乙烯基)苯甲酸甲酯
Property Insights of 4-(2,2-二氰基乙烯基)苯甲酸甲酯
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2,2-二氰基乙烯基)苯甲酸甲酯. The TPSA of 73.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2,2-二氰基乙烯基)苯甲酸甲酯. Following Lipinski's Rule of Five, 4-(2,2-二氰基乙烯基)苯甲酸甲酯 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-(2,2-二氰基乙烯基)苯甲酸甲酯?
The CAS number of 4-(2,2-二氰基乙烯基)苯甲酸甲酯 is 3129-16-6.
What is the molecular formula of 4-(2,2-二氰基乙烯基)苯甲酸甲酯?
The molecular formula of 4-(2,2-二氰基乙烯基)苯甲酸甲酯 is C12H8N2O2.
What is the molecular weight of 4-(2,2-二氰基乙烯基)苯甲酸甲酯?
The molecular weight of 4-(2,2-二氰基乙烯基)苯甲酸甲酯 is 212.06 g/mol.
Where can I buy 4-(2,2-二氰基乙烯基)苯甲酸甲酯?
You can request a quote for 4-(2,2-二氰基乙烯基)苯甲酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2,2-二氰基乙烯基)苯甲酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 4-(2,2-二氰基乙烯基)苯甲酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.