disodium 2-[(E)-2-(5-nitropyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzen-1-olate

• ChemBase ID: 104432
• Molecular Formular: C17H19N5Na2O6S
• Molecular Mass: 467.4072
• Monoisotopic Mass: 467.08514292
• SMILES: [Na+].[Na+].CCCN(CCCS(=O)(=O)[O-])c1cc([O-])c(cc1)/N=N/c1ccc(cn1)[N+](=O)[O-]
• Canonical SMILES: CCCN(c1ccc(c(c1)[O-])/N=N/c1ccc(cn1)[N+](=O)[O-])CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C17H21N5O6S.2Na/c1-2-8-21(9-3-10-29(26,27)28)13-4-6-15(16(23)11-13)19-20-17-7-5-14(12-18-17)22(24)25;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,26,27,28);;/q;2*+1/p-2
• InChIKey: YGNYDGHRNNUMAZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(E)-2-(5-nitropyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzen-1-olate; disodium 2-[2-(5-nitropyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzen-1-olate
• IUPAC Traditional name: disodium 2-[(E)-2-(5-nitropyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzenolate; disodium 2-[2-(5-nitropyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzenolate; dipotassium 2-[2-(5-nitropyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzenolate
• Synonyms: 2-(5-Nitro-2-pyridylazo)-5-(N-propyl-N-sulfopropylamino)phenol disodium salt; 2-(5-Nitro-2-pyridylazo)-5-(N-propyl-3-sulfopropylamino)phenol disodium salt; 3-[3-Hydroxy-4-(5-nitro-2-pyridylazo)-N-propylanilino]propanesulfonic acid disodium salt dihydrate; Nitro-PAPS; 2-(5-NITRO-2-PYRIDYLAZO)-5-(N-PROPYL-N-SULFO-PROPYLAMINO)PHENOL; 硝基-PAPS; 2-(5-硝基-2-吡啶偶氮)-5-(N-丙基-N-磺丙氨基)苯酚 二钠盐; 2-(5-硝基-2-吡啶偶氮)-5-[N-正丙基-N-(3-磺酸丙基)氨基]苯酚 二钠盐; 3-[3-羟基-4-(5-硝基-2-吡啶偶氮)-N-丙苯胺]丙磺酸 二钠盐 二水合物

Database IDs

• CAS Number: 115408-94-1; 143205-66-7
• MDL Number: MFCD00037623
• PubChem SID: 24887142; 24897671; 162091460
• PubChem CID: 9956216

CALCULATED PROPERTIES

• Acid pKa: -1.045487
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.1396801
• LogD (pH = 7.4): 1.0843042
• Log P: 2.4100585
• Molar Refractivity: 120.5207 cm^3
• Polarizability: 39.75101 Å^3
• Polar Surface Area: 166.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; ≥97.0% (HPLC); 95%
• Grade: purum
• Impurities: ~10% water
• Empirical Formula (Hill Notation): C17H19N5Na2O6S · 2H2O

DETAILS

MP Biomedicals - 02155925

(Nitro-PAPS) Disodium Salt Purity: 95% Reagent for photometric determination of iron.

Sigma Aldrich - N6265

Application
用于光度法测定铁的试剂。

Sigma Aldrich - 77889

Other Notes
nitro-PAPS is a chromogenic reagent for the colorimetric assay of serum iron and zinc1,2; assay of micro amounts of metals following ion-pair extn. with nitro-PAPS3,4

REFERENCES

• Makino, T., et al., Proc. 26th Ann. Mtg. Japan Soc. Clin. Chem., 107 (1986).