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79551-14-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:130886 http://www.chembase.cn/molecule-130886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
79551-14-7
MDL Number
MFCD00040642
Beilstein Number
5710932
PubChem SID
24888066
162225164
24898520
PubChem CID
133222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 133222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa -2.9679337  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.045233 
LogD (pH = 7.4) -4.0452256  Log P -4.0246944 
Molar Refractivity 107.2862 cm3 Polarizability 41.85516 Å3
Polar Surface Area 192.24 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Quality
for spectrophotometric det. of Fe expand Show data source
Empirical Formula (Hill Notation)
C16H8N4Na2O8S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 82940 external link
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 external link
包装
1, 5, 25 g in poly bottle
法律信息
Ferene 注册商标 Biovectra, Inc
Toronto Research Chemicals - F307500 external link
Ferene is a chromogenic agent used in the colorimetric determination of iron.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Liu, Y. et al.: Huax. Shi., 17, 369 (1995)
  • • Lane, D.J.R. et al.: Anal. Biochem., 373, 287 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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