(8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
TL;DR: (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 303012-38-6) is a chemical compound with molecular formula C25H19ClFN5 and molecular weight 443.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
Also Known As: (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile, (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
| Molecular Formula | C25H19ClFN5 |
|---|---|
| Molecular Weight | 443.13 g/mol |
| LogP | 4.40464 |
| Topological Polar Surface Area | 100.63 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 443.1313 |
| Heavy Atoms | 32 |
| Complexity | 1211.569 |
Chemical Identifiers
| CAS Number | 303012-38-6 |
|---|---|
| SMILES | C1C=C2[C@@H](CN1CC3=CC=CC=C3)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C4=C(C=CC=C4Cl)F |
Product Overview
(8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 303012-38-6), with molecular formula C25H19ClFN5 and molecular weight 443.13 g/mol. IUPAC: (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
Chemical Property Profile of (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
Property Insights of (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
The XLogP value of 4.40464 indicates that (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.63 Ų falls within the moderate polarity range, balancing permeability and solubility for (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile. Following Lipinski's Rule of Five, (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile has 1 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 (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The CAS number of (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 303012-38-6.
What is the molecular formula of (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular formula of (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is C25H19ClFN5.
What is the molecular weight of (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular weight of (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 443.13 g/mol.
Where can I buy (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
You can request a quote for (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (8S,8aS)-6-amino-2-benzyl-8-(2-chloro-6-fluorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.