1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
TL;DR: 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile (CAS 53661-27-1) is a chemical compound with molecular formula C12H14N2O and molecular weight 202.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Also Known As: 1-ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile, ChemDiv3_014886, 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile, 1-ethyl-3-keto-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile, 4-Isoquinolinecarbonitrile, 1-ethyl-2,3,5,6,7,8-hexahydro-3-oxo-
| Molecular Formula | C12H14N2O |
|---|---|
| Molecular Weight | 202.11 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 52.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 202.11061 |
| Heavy Atoms | 15 |
| Complexity | 420.0 |
Chemical Identifiers
| CAS Number | 53661-27-1 |
|---|---|
| SMILES | CCC1=C2CCCCC2=C(C(=O)N1)C#N |
| InChIKey | ASHPLLYTBYJWQS-UHFFFAOYSA-N |
Product Overview
1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile (CAS 53661-27-1), with molecular formula C12H14N2O and molecular weight 202.11 g/mol. IUPAC: 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
Chemical Property Profile of 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
Property Insights of 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile. With a topological polar surface area (TPSA) of 52.9 Ų, 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile has 1 hydrogen bond donor(s) and 2 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 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The CAS number of 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is 53661-27-1.
What is the molecular formula of 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The molecular formula of 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is C12H14N2O.
What is the molecular weight of 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The molecular weight of 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is 202.11 g/mol.
Where can I buy 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
You can request a quote for 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.