6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
TL;DR: 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CAS 518035-84-2) is a chemical compound with molecular formula C13H13BrN2OS and molecular weight 323.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-bromo-7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
Also Known As: 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile, 6-bromo-7,7-dimethyl-2-(methylthio)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile, 6-bromo-7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
| Molecular Formula | C13H13BrN2OS |
|---|---|
| Molecular Weight | 323.99 g/mol |
| LogP | 3.20368 |
| Topological Polar Surface Area | 53.75 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 323.9932 |
| Heavy Atoms | 18 |
| Complexity | 562.84503 |
Chemical Identifiers
| CAS Number | 518035-84-2 |
|---|---|
| SMILES | CC1(CC2=C(C=C(C(=N2)SC)C#N)C(=O)C1Br)C |
Product Overview
6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CAS 518035-84-2), with molecular formula C13H13BrN2OS and molecular weight 323.99 g/mol. IUPAC: 6-bromo-7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
Chemical Property Profile of 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
Property Insights of 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
The XLogP value of 3.20368 indicates that 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.75 Ų, 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile has 0 hydrogen bond donor(s) and 4 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 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The CAS number of 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is 518035-84-2.
What is the molecular formula of 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The molecular formula of 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is C13H13BrN2OS.
What is the molecular weight of 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The molecular weight of 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is 323.99 g/mol.
Where can I buy 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
You can request a quote for 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 6-bromo-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.