ChemDiv1_005648
TL;DR: ChemDiv1_005648 (CAS 337500-87-5) is a chemical compound with molecular formula C21H14N4O4S and molecular weight 418.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
Also Known As: ChemDiv1_005648, BAS 01369734, BIM-0041636.P001, J3.369.262E, A2479/0105320
| Molecular Formula | C21H14N4O4S |
|---|---|
| Molecular Weight | 418.07 g/mol |
| LogP | 3.16596 |
| Topological Polar Surface Area | 164.25 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 418.07358 |
| Heavy Atoms | 30 |
| Complexity | 1227.7245 |
Chemical Identifiers
| CAS Number | 337500-87-5 |
|---|---|
| SMILES | C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC(=O)C3=CC(=C(C=C3)O)O)N)C#N)O |
Product Overview
ChemDiv1_005648 (CAS 337500-87-5), with molecular formula C21H14N4O4S and molecular weight 418.07 g/mol. IUPAC: 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile.
Chemical Property Profile of ChemDiv1_005648
Property Insights of ChemDiv1_005648
The XLogP value of 3.16596 indicates that ChemDiv1_005648 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 164.25 Ų indicates high polarity, suggesting ChemDiv1_005648 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv1_005648 has 4 hydrogen bond donor(s) and 9 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 ChemDiv1_005648?
The CAS number of ChemDiv1_005648 is 337500-87-5.
What is the molecular formula of ChemDiv1_005648?
The molecular formula of ChemDiv1_005648 is C21H14N4O4S.
What is the molecular weight of ChemDiv1_005648?
The molecular weight of ChemDiv1_005648 is 418.07 g/mol.
Where can I buy ChemDiv1_005648?
You can request a quote for ChemDiv1_005648 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_005648?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_005648 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.