RefChem:276883
TL;DR: RefChem:276883 (CAS 100347-60-2) is a chemical compound with molecular formula C21H24ClNO4S and molecular weight 421.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-ethoxycarbonyl-5-hydroxy-2-(4-methylphenyl)sulfanyl-1-benzofuran-4-yl]methyl-dimethylazanium chloride
Also Known As: 3-Benzofurancarboxylic acid, 4-((dimethylamino)methyl)-5-hydroxy-2-(p-tolylthio)-, ethyl ester, hydrochloride, [3-ethoxycarbonyl-5-hydroxy-2-(4-methylphenyl)sulfanyl-1-benzofuran-4-yl]methyl-dimethylazanium chloride, 3-BENZOFURANCARBOXYLIC ACID, 4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-2-(p-TOLYLTHIO), [3-ethoxycarbonyl-5-hydroxy-2-(4-methylphenyl)sulfanyl-1-benzofuran-4-yl]methyl-dimethylazanium, {3-(ethoxycarbonyl)-5-hydroxy-2-[(4-methylphenyl)sulfanyl]-1-benzofuran-4-yl}-n,n-dimethylmethanaminium chloride
| Molecular Formula | C21H24ClNO4S |
|---|---|
| Molecular Weight | 421.11 g/mol |
| LogP | 0.42 |
| Topological Polar Surface Area | 89.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 421.11145 |
| Heavy Atoms | 28 |
| Complexity | 495.0 |
Chemical Identifiers
| CAS Number | 100347-60-2 |
|---|---|
| SMILES | CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)SC3=CC=C(C=C3)C.[Cl-] |
| InChIKey | LULPSIUETKUDTC-UHFFFAOYSA-N |
Product Overview
RefChem:276883 (CAS 100347-60-2), with molecular formula C21H24ClNO4S and molecular weight 421.11 g/mol. IUPAC: [3-ethoxycarbonyl-5-hydroxy-2-(4-methylphenyl)sulfanyl-1-benzofuran-4-yl]methyl-dimethylazanium chloride.
Chemical Property Profile of RefChem:276883
Property Insights of RefChem:276883
The XLogP value of 0.42 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:276883. The TPSA of 89.4 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:276883. Following Lipinski's Rule of Five, RefChem:276883 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 RefChem:276883?
The CAS number of RefChem:276883 is 100347-60-2.
What is the molecular formula of RefChem:276883?
The molecular formula of RefChem:276883 is C21H24ClNO4S.
What is the molecular weight of RefChem:276883?
The molecular weight of RefChem:276883 is 421.11 g/mol.
Where can I buy RefChem:276883?
You can request a quote for RefChem:276883 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:276883?
Yes, KEHONG BIO provides custom synthesis services for RefChem:276883 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.