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

• ChemBase ID: 130886
• Molecular Formular: C16H8N4Na2O8S2
• Molecular Mass: 494.36626
• Monoisotopic Mass: 493.9578938
• SMILES: c1ccnc(c1)c1nc(c(nn1)c1ccc(o1)S(=O)(=O)[O-])c1ccc(o1)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(o1)c1nc(nnc1c1ccc(o1)S(=O)(=O)[O-])c1ccccn1.[Na+].[Na+]
• InChI: InChI=1S/C16H10N4O8S2.2Na/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);;/q;2*+1/p-2
• InChIKey: IVLSEFOVPQFJBB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[3-(pyridin-2-yl)-6-(5-sulfonatofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate; disodium 5-[3-(pyridin-2-yl)-5-(5-sulfonatofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonate
• IUPAC Traditional name: disodium 5-[3-(pyridin-2-yl)-6-(5-sulfonatofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate; disodium 5-[3-(pyridin-2-yl)-5-(5-sulfonatofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonate
• Synonyms: 5-[3-(2-Pyridinyl)-5-(5-sulfo-2-furanyl)-1,2,4-triazin-6-yl]-2-furansulfonic Acid Disodium Salt; 5,5'-[3-(2-Pyridinyl)-1,2,4-triazine-5,6-diyl]bis-2-furansulfonic Acid Disodium Salt; Ferene S; NSC 601364; Ferene; 5,5′-[3-(2-Pyridyl)-1,2,4-triazine-5,6-diyl]difuran-2-sulfonic acid disodium salt; Ferene® S; Ferene S®; 3-(2-Pyridyl)-5,6-di(2-furyl)-1,2,4-triazine-5′,5′′-disulfonic acid disodium salt; 5,5′-[3-(2-吡啶基)-1,2,4-三嗪-5,6-二基]二呋喃-2-磺酸 二钠盐; 3-(2-吡啶基)-5,6-二(2-呋喃基)-1,2,4-三嗪-5′,5′′-二磺酸 二钠盐

Database IDs

• CAS Number: 79551-14-7
• MDL Number: MFCD00040642
• Beilstein Number: 5710932
• PubChem SID: 24898520; 24888066; 162225164
• PubChem CID: 133222

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• 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

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

• Purity: ≥99.0%; ≥99.0% (TLC)
• Quality: for spectrophotometric det. of Fe
• Empirical Formula (Hill Notation): C16H8N4Na2O8S2

DETAILS

Sigma Aldrich - 82940

Other Notes
Colorimetric reagent for iron, which is more sensitive than other reagents (e.g. Ferrozine), molar absorptivity 35500 liters/mol cm1,2,3
Legal Information
Ferene is a registered trademark of Biovectra, Inc

Sigma Aldrich - P4272

包装
1, 5, 25 g in poly bottle
法律信息
Ferene 注册商标 Biovectra, Inc

Toronto Research Chemicals - F307500

Ferene is a chromogenic agent used in the colorimetric determination of iron.

REFERENCES

• Liu, Y. et al.: Huax. Shi., 17, 369 (1995)
• Lane, D.J.R. et al.: Anal. Biochem., 373, 287 (1995)