RefChem:438125
TL;DR: RefChem:438125 (CAS 68413-90-1) is a chemical compound with molecular formula C13H15ClF3N2NaO3S and molecular weight 394.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium;3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride
Also Known As: 1H-Benzimidazolium, 1,2-dimethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, chloride, sodium salt, 1,2-Methyl-5-(trifluoromethyl)-3-(3-sulfopropyl)benzimidazolium chloride, sodium salt, 1,2-dimethyl-3- -5- -1H-benzimidazoliumsodiumchloride, 1H-Benzimidazolium, 1,2-dimethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, chloride, sodium salt (1:1:1), 1,2-Dimethyl-3-(3-sulphonatopropyl)-5-(trifluoromethyl)-1H-benzimidazolium sodium chloride
| Molecular Formula | C13H15ClF3N2NaO3S |
|---|---|
| Molecular Weight | 394.03 g/mol |
| LogP | -4.26 |
| Topological Polar Surface Area | 74.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 394.03418 |
| Heavy Atoms | 24 |
| Complexity | 478.0 |
Chemical Identifiers
| CAS Number | 68413-90-1 |
|---|---|
| SMILES | CC1=[N+](C2=C(N1CCCS(=O)(=O)[O-])C=C(C=C2)C(F)(F)F)C.[Na+].[Cl-] |
| InChIKey | HVLXYARDVORZRK-UHFFFAOYSA-M |
Product Overview
RefChem:438125 (CAS 68413-90-1), with molecular formula C13H15ClF3N2NaO3S and molecular weight 394.03 g/mol. IUPAC: sodium;3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride.
Chemical Property Profile of RefChem:438125
Property Insights of RefChem:438125
The XLogP value of -4.26 indicates that RefChem:438125 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 74.4 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:438125. Following Lipinski's Rule of Five, RefChem:438125 has 0 hydrogen bond donor(s) and 7 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:438125?
The CAS number of RefChem:438125 is 68413-90-1.
What is the molecular formula of RefChem:438125?
The molecular formula of RefChem:438125 is C13H15ClF3N2NaO3S.
What is the molecular weight of RefChem:438125?
The molecular weight of RefChem:438125 is 394.03 g/mol.
Where can I buy RefChem:438125?
You can request a quote for RefChem:438125 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:438125?
Yes, KEHONG BIO provides custom synthesis services for RefChem:438125 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.