5-[3-(pyridin-2-yl)-5-(5-sulfofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonic acid

• ChemBase ID: 103503
• Molecular Formular: C16H10N4O8S2
• Molecular Mass: 450.4026
• Monoisotopic Mass: 449.9940053
• SMILES: OS(=O)(=O)c1ccc(o1)c1c(nc(nn1)c1ncccc1)c1ccc(o1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc(o1)c1nc(nnc1c1ccc(o1)S(=O)(=O)O)c1ccccn1
• InChI: InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)
• InChIKey: JADQARCBSBASKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridin-2-yl)-5-(5-sulfofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonic acid
• IUPAC Traditional name: 5-[3-(pyridin-2-yl)-5-(5-sulfofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonic acid
• Synonyms: Ferene S; 5,5'-[3-(2-Pyridyl)-1,2,4-triazine-5,6-diyl]difuran-2-sulfonic acid disodium salt; 3-(2-PYRIDYL)-5,6-bis-[2-(5-FURYL-SULFONIC ACID)]-1,2,4-TRIAZINE

Database IDs

• CAS Number: 79551-14-7
• PubChem SID: 162090863
• PubChem CID: 133223

CALCULATED PROPERTIES

• Acid pKa: -2.9679337
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -4.045233
• LogD (pH = 7.4): -4.0452256
• Log P: -4.0246944
• Molar Refractivity: 109.5296 cm^3
• Polarizability: 42.059444 Å^3
• Polar Surface Area: 186.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02151990

Disodium Salt
Crystalline
Chromogen for serum iron determination. A suitable and less expensive alternate for PDT disulfonate.