RefChem:79861
TL;DR: RefChem:79861 (CAS 72208-22-1) is a chemical compound with molecular formula C39H46N4O13S2 and molecular weight 842.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)quinolin-2-yl]-1,3-dioxoindene-5-carboxylic acid
Also Known As: 1H-Indene-5-carboxylic acid, 2,3-dihydro-2-[6-(6-methyl-7-sulfo-2-benzothiazolyl)-2-quinolinyl]-1,3-dioxo-, compd. with 2,2',2''-nitrilotris[ethanol] (1:2), 1H-Indene-5-carboxylic acid, 2,3-dihydro-2-(6-(6-methyl-7-sulfo-2-benzothiazolyl)-2-quinolinyl)-1,3-dioxo-, compd. with 2,2',2''-nitrilotris(ethanol) (1:2), 2,3-Dihydro-2-(6-(6-methyl-7-sulphobenzothiazol-2-yl)-2-quinolyl)-1,3-dioxo-1H-indene-5-carboxylic acid, compound with 2,2',2''-nitrilotriethanol (1:2), 2,3-dihydro-2-[6-(6-methyl-7-sulphobenzothiazol-2-yl)-2-quinolyl]-1,3-dioxo-1H-indene-5-carboxylic acid, compound with 2,2',2''-nitrilotriethanol (1:2), 2-[6-(6-Methyl-7-sulfo-1,3-benzothiazol-2-yl)quinolin-2-yl]-1,3-dioxo-2,3-dihydro-1H-indene-5-carboxylic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/2)
| Molecular Formula | C39H46N4O13S2 |
|---|---|
| Molecular Weight | 842.25 g/mol |
| LogP | 1.45822 |
| Topological Polar Surface Area | 316.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 16 |
| Exact Mass | 842.2503 |
| Heavy Atoms | 58 |
| Complexity | 1150.0 |
Chemical Identifiers
| CAS Number | 72208-22-1 |
|---|---|
| SMILES | CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(C=C4)C5C(=O)C6=C(C5=O)C=C(C=C6)C(=O)O)S(=O)(=O)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO |
| InChIKey | ULIGGCRKSUJONN-UHFFFAOYSA-N |
Product Overview
RefChem:79861 (CAS 72208-22-1), with molecular formula C39H46N4O13S2 and molecular weight 842.25 g/mol. IUPAC: bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)quinolin-2-yl]-1,3-dioxoindene-5-carboxylic acid.
Chemical Property Profile of RefChem:79861
Property Insights of RefChem:79861
The XLogP value of 1.45822 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:79861. The TPSA of 316.0 Ų indicates high polarity, suggesting RefChem:79861 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:79861 has 8 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:79861?
The CAS number of RefChem:79861 is 72208-22-1.
What is the molecular formula of RefChem:79861?
The molecular formula of RefChem:79861 is C39H46N4O13S2.
What is the molecular weight of RefChem:79861?
The molecular weight of RefChem:79861 is 842.25 g/mol.
Where can I buy RefChem:79861?
You can request a quote for RefChem:79861 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:79861?
Yes, KEHONG BIO provides custom synthesis services for RefChem:79861 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.