ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate
TL;DR: ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate (CAS 1005239-49-5) is a chemical compound with molecular formula C21H20N2O3 and molecular weight 348.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate
Also Known As: ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate, Ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydro-2-naphthalenecarboxylate #, ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate, Naphthalene-2-carboxylic acid, 2,3,4,4a,5,6,7,8-octahydro-1,2-dicyano-3-oxo-4-phenyl-, ethyl ester
| Molecular Formula | C21H20N2O3 |
|---|---|
| Molecular Weight | 348.15 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 91.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 348.1474 |
| Heavy Atoms | 26 |
| Complexity | 729.0 |
Chemical Identifiers
| CAS Number | 1005239-49-5 |
|---|---|
| SMILES | CCOC(=O)C1(C(=C2CCCCC2C(C1=O)C3=CC=CC=C3)C#N)C#N |
| InChIKey | UOSFJDGSTWTMSR-UHFFFAOYSA-N |
Product Overview
ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate (CAS 1005239-49-5), with molecular formula C21H20N2O3 and molecular weight 348.15 g/mol. IUPAC: ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate.
Chemical Property Profile of ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate
Property Insights of ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate
The XLogP value of 3.2 indicates that ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate. Following Lipinski's Rule of Five, ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate 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-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate?
The CAS number of ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate is 1005239-49-5.
What is the molecular formula of ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate?
The molecular formula of ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate is C21H20N2O3.
What is the molecular weight of ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate?
The molecular weight of ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate is 348.15 g/mol.
Where can I buy ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate?
You can request a quote for ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate 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-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 1,2-dicyano-3-oxo-4-phenyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.