NCI60_037738
TL;DR: NCI60_037738 (CAS 303088-71-3) is a chemical compound with molecular formula C20H19BrN2O3S and molecular weight 446.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
Also Known As: NCI60_037738, {[4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetic acid, 2-[[4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid, ((4-(4-Bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-2-quinolinyl)thio)acetic acid, 2-((4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetic acid
| Molecular Formula | C20H19BrN2O3S |
|---|---|
| Molecular Weight | 446.03 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 446.02997 |
| Heavy Atoms | 27 |
| Complexity | 769.0 |
Chemical Identifiers
| CAS Number | 303088-71-3 |
|---|---|
| SMILES | CC1(CC2=C(C(C(=C(N2)SCC(=O)O)C#N)C3=CC=C(C=C3)Br)C(=O)C1)C |
| InChIKey | HTRIYXWEWDJQMO-UHFFFAOYSA-N |
Product Overview
NCI60_037738 (CAS 303088-71-3), with molecular formula C20H19BrN2O3S and molecular weight 446.03 g/mol. IUPAC: 2-[[4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid.
Chemical Property Profile of NCI60_037738
Property Insights of NCI60_037738
The XLogP value of 3.8 indicates that NCI60_037738 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for NCI60_037738. Following Lipinski's Rule of Five, NCI60_037738 has 2 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 NCI60_037738?
The CAS number of NCI60_037738 is 303088-71-3.
What is the molecular formula of NCI60_037738?
The molecular formula of NCI60_037738 is C20H19BrN2O3S.
What is the molecular weight of NCI60_037738?
The molecular weight of NCI60_037738 is 446.03 g/mol.
Where can I buy NCI60_037738?
You can request a quote for NCI60_037738 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_037738?
Yes, KEHONG BIO provides custom synthesis services for NCI60_037738 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.