3-hydroxy-4-[(E)-2-(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 130822
• Molecular Formular: C20H14N2O14S4
• Molecular Mass: 634.59016
• Monoisotopic Mass: 633.93278714
• SMILES: c1cc2c(cc1S(=O)(=O)O)cc(c(c2/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c(/N=N/c2c3ccc(cc3cc(c2O)S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C20H14N2O14S4/c23-19-15(39(31,32)33)7-9-5-11(37(25,26)27)1-3-13(9)17(19)21-22-18-14-4-2-12(38(28,29)30)6-10(14)8-16(20(18)24)40(34,35)36/h1-8,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/b22-21+
• InChIKey: ZHACZGMWBSRPKU-QURGRASLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(E)-2-(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3-hydroxy-4-[(E)-2-(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• Synonyms: 2,2′-Dihydroxy-1,1′-azonaphthalene-3,3′,6,6′-tetrasulfonic acid

Database IDs

• CAS Number: 76877-41-3
• MDL Number: MFCD00056612
• PubChem SID: 162225100; 24893917
• PubChem CID: 6074448

CALCULATED PROPERTIES

• Acid pKa: -3.0836174
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): -5.731048
• LogD (pH = 7.4): -5.734624
• Log P: -4.9298167
• Molar Refractivity: 139.7292 cm^3
• Polarizability: 56.52308 Å^3
• Polar Surface Area: 282.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

Product Information

• Compostion: Dye content, ~75%