tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
TL;DR: tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate (CAS 352679-77-7) is a chemical compound with molecular formula C24H24BrN5O3 and molecular weight 509.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C24H24BrN5O3 |
|---|---|
| Molecular Weight | 509.11 g/mol |
| LogP | 4.11814 |
| Topological Polar Surface Area | 136.16 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 509.10626 |
| Heavy Atoms | 33 |
| Complexity | 1162.441 |
Chemical Identifiers
| CAS Number | 352679-77-7 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1CC=C2C(C1)C(C(=C(C2(C#N)C#N)N)C#N)C3=CC(=C(C=C3)OC)Br |
Product Overview
tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate (CAS 352679-77-7), with molecular formula C24H24BrN5O3 and molecular weight 509.11 g/mol. IUPAC: tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
Property Insights of tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
The XLogP value of 4.11814 indicates that tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 136.16 Ų falls within the moderate polarity range, balancing permeability and solubility for tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate. Following Lipinski's Rule of Five, tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate 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 tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
The CAS number of tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate is 352679-77-7.
What is the molecular formula of tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
The molecular formula of tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate is C24H24BrN5O3.
What is the molecular weight of tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
The molecular weight of tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate is 509.11 g/mol.
Where can I buy tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
You can request a quote for tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for tert-butyl 6-amino-8-(3-bromo-4-methoxyphenyl)-5,5,7-tricyano-3,5,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.