trisodium 3-[2-(2-hydrogen arsonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 103029
• Molecular Formular: C16H10AsN2Na3O11S2
• Molecular Mass: 614.27831
• Monoisotopic Mass: 613.86350499
• SMILES: [Na+].[Na+].[Na+].Oc1cc(cc2cc(c(/N=N/c3c(cccc3)[As](=O)(O)[O-])c(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1[As](=O)(O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H13AsN2O11S2.3Na/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24;;;/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
• InChIKey: NBVFGAJJMPGDDH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 3-[2-(2-hydrogen arsonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: tripotassium 3-[2-(2-hydrogen arsonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: 2-(4,5-Dihydroxy-2,7-disulfo-3-naphthylazo)benzenearsonic acid trisodium salt; 3-(2-Arsonophenyl)azo-4,5-dihydroxy-2,7-naphthalenedisulfonic acid trisodium salt; ARSENAZO I TRISODIUM SALT

Database IDs

• CAS Number: 520-10-5
• EC Number: 266-069-6
• PubChem SID: 162090221
• PubChem CID: 6508670

CALCULATED PROPERTIES

• Acid pKa: -3.2294366
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): -5.444561
• LogD (pH = 7.4): -5.9188395
• Log P: -2.987997
• Molar Refractivity: 104.657295 cm^3
• Polarizability: 45.008987 Å^3
• Polar Surface Area: 239.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:23/25
• Safety Statements: S:28-45-20/21-61
• Emergency Response Guidebook(ERG) Number: 171

Product Information

• Purity: ~85%

DETAILS

MP Biomedicals - 02150397

Trisodium Salt
Purity: ~85%