TL;DR: 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid (CAS 1027168-08-6) is a chemical compound with molecular formula C13H12N3O11PS2 and molecular weight 480.9651 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid
Also Known As: 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid, T33506
| Molecular Formula | C13H12N3O11PS2 |
| Molecular Weight | 480.9651 g/mol |
| XLogP | -2.0 |
| Topological Polar Surface Area (TPSA) | 239.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 5 |
| Exact Mass | 480.9651 Da |
| Heavy Atoms | 30 |
| Complexity | 916.0 |
| SMILES | C1C2=C(C(=NC=C2CO)N=NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)OP(=O)(O1)O |
| InChIKey | KADPIJCRPXZLQS-UHFFFAOYSA-N |
The XLogP value of -2.0 indicates that 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 239.0 Ų indicates high polarity, suggesting 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid is 1027168-08-6.
The molecular formula of 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid is C13H12N3O11PS2.
The molecular weight of 2-[[2-hydroxy-5-(hydroxymethyl)-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-8-yl]diazenyl]benzene-1,4-disulfonic acid is 480.9651 g/mol.
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