Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
TL;DR: Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CAS 105340-73-6) is a chemical compound with molecular formula C12H15NO3 and molecular weight 221.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
Also Known As: Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate, ethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate, Ethyl 3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylate, Ethyl3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate, Isoquinoline-4-carboxylic acid, 3-oxo-2,3,5,6,7,8-hexahydro-, ethyl ester
| Molecular Formula | C12H15NO3 |
|---|---|
| Molecular Weight | 221.11 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 221.1052 |
| Heavy Atoms | 16 |
| Complexity | 393.0 |
Chemical Identifiers
| CAS Number | 105340-73-6 |
|---|---|
| SMILES | CCOC(=O)C1=C2CCCCC2=CNC1=O |
| InChIKey | PEDZYRCOCXYBFM-UHFFFAOYSA-N |
Product Overview
Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CAS 105340-73-6), with molecular formula C12H15NO3 and molecular weight 221.11 g/mol. IUPAC: ethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.
Chemical Property Profile of Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
Property Insights of Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate. With a topological polar surface area (TPSA) of 55.4 Ų, Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate has 1 hydrogen bond donor(s) and 3 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 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The CAS number of Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is 105340-73-6.
What is the molecular formula of Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The molecular formula of Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is C12H15NO3.
What is the molecular weight of Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The molecular weight of Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is 221.11 g/mol.
Where can I buy Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
You can request a quote for Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.