(8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
TL;DR: (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 459154-49-5) is a chemical compound with molecular formula C24H18BrN5O2S and molecular weight 519.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl (8R,8aR)-6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, benzyl (8R,8aR)-6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, benzyl (8R,8aR)-6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C24H18BrN5O2S |
|---|---|
| Molecular Weight | 519.04 g/mol |
| LogP | 4.57274 |
| Topological Polar Surface Area | 126.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 519.03644 |
| Heavy Atoms | 33 |
| Complexity | 1264.4034 |
Chemical Identifiers
| CAS Number | 459154-49-5 |
|---|---|
| SMILES | C1C=C2[C@H](CN1C(=O)OCC3=CC=CC=C3)[C@H](C(C(=C2C#N)N)(C#N)C#N)C4=CC(=CS4)Br |
Product Overview
(8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 459154-49-5), with molecular formula C24H18BrN5O2S and molecular weight 519.04 g/mol. IUPAC: benzyl (8R,8aR)-6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
Property Insights of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
The XLogP value of 4.57274 indicates that (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-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 (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate. Following Lipinski's Rule of Five, (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The CAS number of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 459154-49-5.
What is the molecular formula of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular formula of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is C24H18BrN5O2S.
What is the molecular weight of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular weight of (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 519.04 g/mol.
Where can I buy (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
You can request a quote for (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (8R,8aR)-benzyl 6-amino-8-(4-bromothiophen-2-yl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.