Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate
TL;DR: Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate (CAS 24653-40-5) is a chemical compound with molecular formula C12H13N3O2 and molecular weight 231.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropane-1-carboxylate
Also Known As: ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate, ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropane-1-carboxylate, Cyclopropanecarboxylicacid, 1,2,2-tricyano-3-ethyl-3-methyl-, ethyl ester, 3-ethyl-1,2,2-tricyano-3-methyl-cyclopropanecarboxylic acid ethyl ester
| Molecular Formula | C12H13N3O2 |
|---|---|
| Molecular Weight | 231.10 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 231.10077 |
| Heavy Atoms | 17 |
| Complexity | 496.0 |
Chemical Identifiers
| CAS Number | 24653-40-5 |
|---|---|
| SMILES | CCC1(C(C1(C#N)C(=O)OCC)(C#N)C#N)C |
| InChIKey | UBGDWKOORIQFIS-UHFFFAOYSA-N |
Product Overview
Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate (CAS 24653-40-5), with molecular formula C12H13N3O2 and molecular weight 231.10 g/mol. IUPAC: ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropane-1-carboxylate.
Chemical Property Profile of Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate
Property Insights of Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate. Following Lipinski's Rule of Five, Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate has 0 hydrogen bond donor(s) and 5 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 Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate?
The CAS number of Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate is 24653-40-5.
What is the molecular formula of Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate?
The molecular formula of Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate is C12H13N3O2.
What is the molecular weight of Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate?
The molecular weight of Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate is 231.10 g/mol.
Where can I buy Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate?
You can request a quote for Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 1,2,2-tricyano-3-ethyl-3-methylcyclopropanecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.