BAS 00866713
TL;DR: BAS 00866713 (CAS 330828-47-2) is a chemical compound with molecular formula C20H19ClN2OS and molecular weight 370.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Also Known As: BAS 00866713, 3-((2-(3-chlorophenyl)-2-oxoethyl)thio)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-[2-(3-chlorophenyl)-2-oxoethylthio]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4 -carbonitrile, 3-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
| Molecular Formula | C20H19ClN2OS |
|---|---|
| Molecular Weight | 370.09 g/mol |
| LogP | 5.02288 |
| Topological Polar Surface Area | 53.75 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 370.09067 |
| Heavy Atoms | 25 |
| Complexity | 857.5051 |
Chemical Identifiers
| CAS Number | 330828-47-2 |
|---|---|
| SMILES | CCC1=NC(=C(C2=C1CCCC2)C#N)SCC(=O)C3=CC(=CC=C3)Cl |
Product Overview
BAS 00866713 (CAS 330828-47-2), with molecular formula C20H19ClN2OS and molecular weight 370.09 g/mol. IUPAC: 3-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
Chemical Property Profile of BAS 00866713
Property Insights of BAS 00866713
The XLogP value of 5.02288 indicates that BAS 00866713 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.75 Ų, BAS 00866713 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BAS 00866713 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00866713?
The CAS number of BAS 00866713 is 330828-47-2.
What is the molecular formula of BAS 00866713?
The molecular formula of BAS 00866713 is C20H19ClN2OS.
What is the molecular weight of BAS 00866713?
The molecular weight of BAS 00866713 is 370.09 g/mol.
Where can I buy BAS 00866713?
You can request a quote for BAS 00866713 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00866713?
Yes, KEHONG BIO provides custom synthesis services for BAS 00866713 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.