RefChem:117845
TL;DR: RefChem:117845 (CAS 68400-42-0) is a chemical compound with molecular formula C16H13N4NaO8S and molecular weight 444.0352 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
sodium 3-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-hydroxy-5-nitrobenzenesulfonate
Also Known As: 2-Hydroxy-5-nitro-3-((2-oxo-1-((phenylamino)carbonyl)propyl)azo)benzenesulfonic acid, sodium salt, SODIUM 2-HYDROXY-5-NITRO-3-[[2-OXO-1-[ANILINOCARBONYL]PROPYL]AZO]BENZENESULPHONATE, Benzenesulfonic acid, 2-hydroxy-5-nitro-3-((2-oxo-1-((phenylamino)carbonyl)propyl)azo)-, monosodium salt, Benzenesulfonic acid, 2-hydroxy-5-nitro-3-(2-(2-oxo-1-((phenylamino)carbonyl)propyl)diazenyl)-, sodium salt (1:1), Benzenesulfonic acid, 2-hydroxy-5-nitro-3-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-, monosodium salt
Technical Specifications
| Molecular Formula | C16H13N4NaO8S |
| Molecular Weight | 444.0352 g/mol |
| XLogP | -1.11 |
| Topological Polar Surface Area (TPSA) | 203.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 444.0352 Da |
| Heavy Atoms | 30 |
| Complexity | 741.0 |
| SMILES | CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])O.[Na+] |
| InChIKey | MPCVYZWRPYLYMF-UHFFFAOYSA-M |
Chemical Property Profile of RefChem:117845
Property Insights of RefChem:117845
The XLogP value of -1.11 indicates that RefChem:117845 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 203.0 Ų indicates high polarity, suggesting RefChem:117845 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:117845 has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of RefChem:117845?
The CAS number of RefChem:117845 is 68400-42-0.
What is the molecular formula of RefChem:117845?
The molecular formula of RefChem:117845 is C16H13N4NaO8S.
What is the molecular weight of RefChem:117845?
The molecular weight of RefChem:117845 is 444.0352 g/mol.
Where can I buy RefChem:117845?
You can request a quote for RefChem:117845 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:117845?
Yes, CoreyChem provides custom synthesis services for RefChem:117845 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.