tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
TL;DR: tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 302901-83-3) is a chemical compound with molecular formula C23H21BrFN5O2 and molecular weight 497.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, tert-butyl 6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, (8R,8aR)-tert-butyl 6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,2,3,7, 8,8a-hexahydroisoquinoline-2-carboxylate, tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C23H21BrFN5O2 |
|---|---|
| Molecular Weight | 497.09 g/mol |
| LogP | 4.24864 |
| Topological Polar Surface Area | 126.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 497.08627 |
| Heavy Atoms | 32 |
| Complexity | 1148.7877 |
Chemical Identifiers
| CAS Number | 302901-83-3 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=C(C=CC(=C3)Br)F |
Product Overview
tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 302901-83-3), with molecular formula C23H21BrFN5O2 and molecular weight 497.09 g/mol. IUPAC: tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Property Insights of tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
The XLogP value of 4.24864 indicates that tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.93 Ų falls within the moderate polarity range, balancing permeability and solubility for tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate. Following Lipinski's Rule of Five, tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has 1 hydrogen bond donor(s) and 6 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 tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The CAS number of tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 302901-83-3.
What is the molecular formula of tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular formula of tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is C23H21BrFN5O2.
What is the molecular weight of tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular weight of tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 497.09 g/mol.
Where can I buy tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
You can request a quote for tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for tert-butyl (8R,8aR)-6-amino-8-(5-bromo-2-fluorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.