KUS-121 dihydrateProduct ingredient for KUS-121 free acid
- Name
- KUS-121 dihydrate
- Drug Entry
- KUS-121 free acid
- Accession Number
- DBSALT003458
- Structure
Structure for KUS-121 dihydrate (DBSALT003458)
- Synonyms
- 1-Naphthalenesulfonic acid, 4-amino-3-[(1E)-2-[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]-, sodium salt, hydrate (1:1:2) / KUS 121 dihydrate / KUS121 dihydrate / Sodium 4-amino-3- [6-( 4-fluoro-2-methylphenyl)pyridine-3-ylazo] naphthalene-1-sulfonate dihydrate
- UNII
- 79A6RUR6P3
- CAS Number
- 2603172-24-1
- Weight
- Average: 494.47
Monoisotopic: 494.10361338 - Chemical Formula
- C22H20FN4NaO5S
- InChI Key
- XQCRGFXGQWMWGH-DTBIJOOYSA-M
- InChI
- InChI=1S/C22H17FN4O3S.Na.2H2O/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24;;;/h2-12H,24H2,1H3,(H,28,29,30);;2*1H2/q;+1;;/p-1/b27-26+;;;
- IUPAC Name
- sodium 4-amino-3-[(1E)-2-[6-(4-fluoro-2-methylphenyl)pyridin-3-yl]diazen-1-yl]naphthalene-1-sulfonate dihydrate
- SMILES
- O.O.[Na+].CC1=C(C=CC(F)=C1)C1=NC=C(C=C1)\N=N\C1=C(N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 2.63 Chemaxon pKa (Strongest Acidic) -2.8 Chemaxon pKa (Strongest Basic) 1.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 120.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 118.89 m3·mol-1 Chemaxon Polarizability 44.19 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon