3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
TL;DR: 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CAS 53661-34-0) is a chemical compound with molecular formula C12H13ClN2 and molecular weight 220.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Also Known As: 3-chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, ChemDiv3_005469, IDI1_023379, 3-Chloro-1-ethyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile, 4-Isoquinolinecarbonitrile, 3-chloro-1-ethyl-5,6,7,8-tetrahydro-
| Molecular Formula | C12H13ClN2 |
|---|---|
| Molecular Weight | 220.08 g/mol |
| LogP | 3.04788 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.07672 |
| Heavy Atoms | 15 |
| Complexity | 432.22876 |
Chemical Identifiers
| CAS Number | 53661-34-0 |
|---|---|
| SMILES | CCC1=NC(=C(C2=C1CCCC2)C#N)Cl |
Product Overview
3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CAS 53661-34-0), with molecular formula C12H13ClN2 and molecular weight 220.08 g/mol. IUPAC: 3-chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
Chemical Property Profile of 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Property Insights of 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
The XLogP value of 3.04788 indicates that 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.68 Ų, 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has 0 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 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The CAS number of 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is 53661-34-0.
What is the molecular formula of 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The molecular formula of 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is C12H13ClN2.
What is the molecular weight of 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The molecular weight of 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is 220.08 g/mol.
Where can I buy 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
You can request a quote for 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.