(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
TL;DR: (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 306326-27-2) is a chemical compound with molecular formula C17H14BrN5S and molecular weight 399.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
Also Known As: (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile, (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
| Molecular Formula | C17H14BrN5S |
|---|---|
| Molecular Weight | 399.02 g/mol |
| LogP | 2.86574 |
| Topological Polar Surface Area | 100.63 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 399.01532 |
| Heavy Atoms | 24 |
| Complexity | 862.0179 |
Chemical Identifiers
| CAS Number | 306326-27-2 |
|---|---|
| SMILES | CN1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(S3)Br |
Product Overview
(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 306326-27-2), with molecular formula C17H14BrN5S and molecular weight 399.02 g/mol. IUPAC: (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
Chemical Property Profile of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
Property Insights of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
The XLogP value of 2.86574 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile. The TPSA of 100.63 Ų falls within the moderate polarity range, balancing permeability and solubility for (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile. Following Lipinski's Rule of Five, (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile 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 (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The CAS number of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 306326-27-2.
What is the molecular formula of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular formula of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is C17H14BrN5S.
What is the molecular weight of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular weight of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 399.02 g/mol.
Where can I buy (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
You can request a quote for (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-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-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.