disodium 5-[3-(pyridin-2-yl)-5-(5-sulfonatofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonate hydrate

• ChemBase ID: 137021
• Molecular Formular: C16H10N4Na2O9S2
• Molecular Mass: 512.38154
• Monoisotopic Mass: 511.96845848
• SMILES: c1ccnc(c1)c1nc(c(nn1)c1ccc(o1)S(=O)(=O)[O-])c1ccc(o1)S(=O)(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(o1)c1nc(nnc1c1ccc(o1)S(=O)(=O)[O-])c1ccccn1.O.[Na+].[Na+]
• InChI: InChI=1S/C16H10N4O8S2.2Na.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: DWNJUBCJUHLHGY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[3-(pyridin-2-yl)-5-(5-sulfonatofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonate hydrate
• IUPAC Traditional name: disodium 5-[3-(pyridin-2-yl)-5-(5-sulfonatofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonate hydrate
• Synonyms: Ferene®; 3-(2-Pyridyl)-5,6-bis(5-sulfo-2-furyl)-1,2,4-triazine disodium salt hydrate

Database IDs

• CAS Number: 698999-54-1
• PubChem SID: 24860461; 162231287
• PubChem CID: 16212147

CALCULATED PROPERTIES

• Acid pKa: -2.9679337
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -4.045233
• LogD (pH = 7.4): -4.0452256
• Log P: -4.0246944
• Molar Refractivity: 107.2862 cm^3
• Polarizability: 41.85516 Å^3
• Polar Surface Area: 192.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C16H8N4Na2O8S2 · xH2O

DETAILS

Sigma Aldrich - 337145

Legal Information
Ferene is a registered trademark of Biovectra, Inc