S-CLEA
TL;DR: S-CLEA (CAS 1921-69-3) is a chemical compound with molecular formula C22H21ClFN3O8S and molecular weight 541.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Also Known As: S-CLEA, KST-1A2391, (3-((Acetyloxy)methyl)-2-carboxy-8-oxo-5-thia-1-azabicylo(4,2,0)oct-2-en-7-yl)ammonium,1-ethyl-6-fluoro-7-chloro-1,4-dihydro-4-oxo-3-quinoline carboxylate, 3-Quinolinecarboxylic acid, 7-chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-, (6R-trans)-3-((acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, (6r,7r)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid- 7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid(1:1)
| Molecular Formula | C22H21ClFN3O8S |
|---|---|
| Molecular Weight | 541.07 g/mol |
| LogP | 1.6427 |
| Topological Polar Surface Area | 193.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Exact Mass | 541.0722 |
| Heavy Atoms | 36 |
| Complexity | 873.0 |
Chemical Identifiers
| CAS Number | 1921-69-3 |
|---|---|
| SMILES | CCN1C=C(C(=O)C2=CC(=C(C=C21)Cl)F)C(=O)O.CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O |
| InChIKey | NAUBEVWXFDUCLL-JRHRPUMJSA-N |
Product Overview
S-CLEA (CAS 1921-69-3), with molecular formula C22H21ClFN3O8S and molecular weight 541.07 g/mol. IUPAC: (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
Chemical Property Profile of S-CLEA
Property Insights of S-CLEA
The XLogP value of 1.6427 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-CLEA. The TPSA of 193.0 Ų indicates high polarity, suggesting S-CLEA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S-CLEA has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S-CLEA?
The CAS number of S-CLEA is 1921-69-3.
What is the molecular formula of S-CLEA?
The molecular formula of S-CLEA is C22H21ClFN3O8S.
What is the molecular weight of S-CLEA?
The molecular weight of S-CLEA is 541.07 g/mol.
Where can I buy S-CLEA?
You can request a quote for S-CLEA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-CLEA?
Yes, KEHONG BIO provides custom synthesis services for S-CLEA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.