RefChem:118749
TL;DR: RefChem:118749 (CAS 68109-70-6) is a chemical compound with molecular formula C28H26N2O5S and molecular weight 502.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzenesulfonate;3-methyl-2-[5-(3-methyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
Also Known As: Benzoxazolium, 3-methyl-2-(5-(3-methyl-2(3H)-benzoxazolylidene)-1,3-pentadienyl)-, salt with 4-methylbenzenesulfonic acid (1:1), Benzoxazolium, 3-methyl-2-[5-(3-methyl-2(3H)-benzoxazolylidene)-1,3-pentadienyl]-, salt with 4-methylbenzenesulfonic acid (1:1), 3-Methyl-2-[5-(3-methyl-3H-benzoxazol-2-ylidene)penta-1,3-dienyl]benzoxazolium p-toluenesulfonate, Benzoxazolium, 3-methyl-2-(5-(3-methyl-2(3H)-benzoxazolylidene)-1,3-pentadien-1-yl)-, 4-methylbenzenesulfonate (1:1), Benzoxazolium, 3-methyl-2-[5-(3-methyl-2(3H)-benzoxazolylidene)-1,3-pentadien-1-yl]-, 4-methylbenzenesulfonate (1:1)
| Molecular Formula | C28H26N2O5S |
|---|---|
| Molecular Weight | 502.16 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 95.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 502.15625 |
| Heavy Atoms | 36 |
| Complexity | 703.0 |
Chemical Identifiers
| CAS Number | 68109-70-6 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2OC1=CC=CC=CC3=[N+](C4=CC=CC=C4O3)C |
| InChIKey | TYKOZQCHNVLQEU-UHFFFAOYSA-M |
Product Overview
RefChem:118749 (CAS 68109-70-6), with molecular formula C28H26N2O5S and molecular weight 502.16 g/mol. IUPAC: 4-methylbenzenesulfonate;3-methyl-2-[5-(3-methyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole.
Chemical Property Profile of RefChem:118749
Property Insights of RefChem:118749
The XLogP value of 5.1 indicates that RefChem:118749 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.1 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118749. Following Lipinski's Rule of Five, RefChem:118749 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118749?
The CAS number of RefChem:118749 is 68109-70-6.
What is the molecular formula of RefChem:118749?
The molecular formula of RefChem:118749 is C28H26N2O5S.
What is the molecular weight of RefChem:118749?
The molecular weight of RefChem:118749 is 502.16 g/mol.
Where can I buy RefChem:118749?
You can request a quote for RefChem:118749 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118749?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118749 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.