3,6-bis[2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 105058
• Molecular Formular: C22H18As2N4O14S2
• Molecular Mass: 776.36992
• Monoisotopic Mass: 775.86928528
• SMILES: Oc1c(/N=N/c2c(cccc2)[As](=O)(O)O)c(cc2cc(c(/N=N/c3c(cccc3)[As](=O)(O)O)c(O)c12)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c2c(cc(c1/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)O
• InChI: InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)
• InChIKey: UQHVTNUJRKELCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis[2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3,6-bis[2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 2,2′-(1,8-Dihydroxy-3,6-disulfonaphthylene-2,7-bisazo)bisbenzenearsonic acid; 2,7-Bis(2-arsonophenylazo)chromotropic acid; Arsenazo III; VINCAMINE; 2,7-Bis(2-arsonophenylazo)-1, 8-dihydroxy-3, 6-naphthalene disulfonic acid; 2,2'-[1, 8-dihydroxy-3,6-disulfo-2, 7-naphthalene-bis(azo)dibenzenearsonic acid; ARSENAZO III FREE ACID; 2,2′-(1,8-二羟基-3,6-二磺基亚萘基-2,7-双偶氮)双苯胂酸; 2,7-双(2-胂酸苯偶氮)变色酸; 偶氮胂III

Database IDs

• CAS Number: 1617-90-9; 1668-00-4
• EC Number: 216-788-6; 216-576-3
• MDL Number: MFCD00036695
• Beilstein Number: 5717957
• PubChem SID: 24891431; 162093618; 24846864
• PubChem CID: 9810878

CALCULATED PROPERTIES

• Acid pKa: -3.1470242
• H Acceptors: 18
• H Donor: 8
• LogD (pH = 5.5): -6.437638
• LogD (pH = 7.4): -6.940274
• Log P: 2.4512
• Molar Refractivity: 148.3298 cm^3
• Polarizability: 62.228947 Å^3
• Polar Surface Area: 313.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >320 °C(lit.)
• Absorption Wavelength: λmax 530 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: YY8575000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 3280; 3465
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 23/25-50/53; R:22; R:58-23/25
• Safety Statements: 20/21-28-45-60-61; S:28-45-20/21-61; S:36/37/39
• EU Classification: T3
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H331-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3465 6.1/PG 2

Product Information

• Purity: ~95%
• Impurities: <0.1% Ca
• Cation Traces: Ca: ≤500 mg/kg; Cd: ≤50 mg/kg; Cr: ≤200 mg/kg; Mg: ≤50 mg/kg; Mo: ≤50 mg/kg; Zn: ≤50 mg/kg
• Quality: for spectrophotometric det. of Th, Zr, U, Cd, Zn, Ca
• Linear Formula: (HO)2C10H2(SO3H)2(N=NC6H4AsO3H2)2

DETAILS

MP Biomedicals - 02195059

Free Acid Purity: ~95% Suitable for determination of micromolar amounts of calcium.

MP Biomedicals - 02158295

Crystalline

Sigma Aldrich - 11090

General description
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Other Notes
Reagent for the determination of Th, U, Zr and rare earth metals1,2; Calcium indicator dye3

Sigma Aldrich - A92775

Packaging
1, 5, 10 g in glass bottle
Application
Arsenazo III is used in the determination of calcium in serum.1,2 It has been used to evaluate calcium transport in permeabilized cells.3 Arsenazo III has also been used for the spectrophotometric determination of uranium and thorium.4,5