[2-(2-{7-[2-(2-arsonophenyl)diazen-1-yl]-1,8-dihydroxy-3-{[(sodiooxy)peroxy]sulfanyl}-6-[(sodiooxy)sulfonyl]naphthalen-2-yl}diazen-1-yl)phenyl]arsonic acid

• ChemBase ID: 160811
• Molecular Formular: C22H16As2N4Na2O14S2
• Molecular Mass: 820.33358
• Monoisotopic Mass: 819.83317377
• SMILES: c1(c(c2c(cc1SOOO[Na])cc(c(c2O)N=Nc1c(cccc1)[As](=O)(O)O)S(=O)(=O)O[Na])O)N=Nc1ccccc1[As](=O)(O)O
• Canonical SMILES: [Na]OOOSc1cc2cc(c(c(c2c(c1N=Nc1ccccc1[As](=O)(O)O)O)O)N=Nc1ccccc1[As](=O)(O)O)S(=O)(=O)O[Na]
• InChI: InChI=1S/C22H18As2N4O14S2.2Na/c29-21-18-11(9-16(43-42-41-37)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(38,39)40)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36;;/h1-10,29-30,37H,(H2,31,32,33)(H2,34,35,36)(H,38,39,40);;/q;2*+1/p-2
• InChIKey: XAVIVTQFAXEISH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-{7-[2-(2-arsonophenyl)diazen-1-yl]-1,8-dihydroxy-3-{[(sodiooxy)peroxy]sulfanyl}-6-[(sodiooxy)sulfonyl]naphthalen-2-yl}diazen-1-yl)phenyl]arsonic acid
• IUPAC Traditional name: 2-(2-{7-[2-(2-arsonophenyl)diazen-1-yl]-1,8-dihydroxy-3-{[(sodiooxy)peroxy]sulfanyl}-6-(sodiooxysulfonyl)naphthalen-2-yl}diazen-1-yl)phenylarsonic acid
• Synonyms: 3,6-Bis[2-(2-arsonophenyl)diazenyl]-4,5-dihydroxy-2,7-naphthalenedisulfonic Acid Sodium Salt; 3,6-Bis[(2-arsonophenyl)azo]-4,5-dihydroxy-2,7-naphthalenedisulfonic Acid Disodium Salt; Arsenazo-III Disodium Salt

Database IDs

• CAS Number: 62337-00-2
• PubChem SID: 162254946
• PubChem CID: 71313487

CALCULATED PROPERTIES

• Acid pKa: 2.2768207
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): 1.3162328
• LogD (pH = 7.4): -0.7532015
• Log P: 6.0827
• Molar Refractivity: 145.7156 cm^3
• Polarizability: 66.29331 Å^3
• Polar Surface Area: 276.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A774200

Arsenazo-III is a diazo dye reagent used in the spectrophotometric determination of aluminum, gallium and indium. Toxic if swallowed. Toxic if inhaled. Very toxic to aquatic life.

REFERENCES

• Kantipuly, L., et al.: Talanta, 35, 1 (1988)
• Shafic, L.M., et al.: Delta J. Sci., 15, 67 (1988)
• Chen, Y., et al.: Analyst, 124, 1839 (1988)