Einecs 261-623-3
TL;DR: Einecs 261-623-3 (CAS 59139-54-7) is a chemical compound with molecular formula C19H22N6O6S2 and molecular weight 494.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanol
Also Known As: EINECS 261-623-3, (6R-(6alpha,7beta(R*)))-7-((Amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-((1H-1,2,3-triazol-4-ylthio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, compound with methanol (1:1), (6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; methanol, (6R,7R)-7-{[2-Amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-8-oxo-3-{[(1H-1,2,3-triazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--methanol (1/1), [6R-[6alpha,7beta(R*)]]-7-[[amino(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, compound with methanol (1:1)
| Molecular Formula | C19H22N6O6S2 |
|---|---|
| Molecular Weight | 494.10 g/mol |
| LogP | -0.3505 |
| Topological Polar Surface Area | 194.76 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 494.10422 |
| Heavy Atoms | 33 |
| Complexity | 1045.5524 |
Chemical Identifiers
| CAS Number | 59139-54-7 |
|---|---|
| SMILES | CO.C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4 |
Product Overview
Einecs 261-623-3 (CAS 59139-54-7), with molecular formula C19H22N6O6S2 and molecular weight 494.10 g/mol. IUPAC: (6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanol.
Chemical Property Profile of Einecs 261-623-3
Property Insights of Einecs 261-623-3
The XLogP value of -0.3505 indicates that Einecs 261-623-3 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 194.76 Ų indicates high polarity, suggesting Einecs 261-623-3 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Einecs 261-623-3 has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Einecs 261-623-3?
The CAS number of Einecs 261-623-3 is 59139-54-7.
What is the molecular formula of Einecs 261-623-3?
The molecular formula of Einecs 261-623-3 is C19H22N6O6S2.
What is the molecular weight of Einecs 261-623-3?
The molecular weight of Einecs 261-623-3 is 494.10 g/mol.
Where can I buy Einecs 261-623-3?
You can request a quote for Einecs 261-623-3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Einecs 261-623-3?
Yes, KEHONG BIO provides custom synthesis services for Einecs 261-623-3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.