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

• ChemBase ID: 103028
• Molecular Formular: C16H19AsN2O14S2
• Molecular Mass: 602.37866
• Monoisotopic Mass: 601.9493663
• SMILES: O.O.O.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.O.O.O
• InChI: InChI=1S/C16H13AsN2O11S2.3H2O/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);3*1H2
• InChIKey: JSLVFKOGGOXGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid trihydrate
• IUPAC Traditional name: 3-[2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid trihydrate
• Synonyms: 2-[4,5-Dihydroxy-2,7-disulfo-3-naphthylazo]benzenearsonic acid; ARSENAZO I TRIHYDRATE

Database IDs

• CAS Number: 520-10-5
• PubChem SID: 162090258
• PubChem CID: 71299673

CALCULATED PROPERTIES

• Acid pKa: -3.2294366
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -5.444561
• LogD (pH = 7.4): -5.9188395
• Log P: -2.987997
• Molar Refractivity: 108.0224 cm^3
• Polarizability: 45.312763 Å^3
• Polar Surface Area: 231.45 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:58-23/25
• Safety Statements: S:28-45-20/21-61
• Emergency Response Guidebook(ERG) Number: 171

DETAILS

MP Biomedicals - 02150396

Free Acid
Trihydrate