disodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 158689
• Molecular Formular: C20H12N2Na2O11S3
• Molecular Mass: 598.49062
• Monoisotopic Mass: 597.93986078
• SMILES: c1ccc2c(c1)c(cc(c2/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)O.[Na+].[Na+]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])cccc2)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O11S3.2Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
• InChIKey: WPDDXLRAJOPBIR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Hydroxy naphthol blue disodium salt

Database IDs

• CAS Number: 165660-27-5
• MDL Number: MFCD00058506
• PubChem SID: 162252825; 24853154
• PubChem CID: 71312668

CALCULATED PROPERTIES

• Acid pKa: -2.8160539
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): -3.1855338
• LogD (pH = 7.4): -3.1873724
• Log P: -2.404337
• Molar Refractivity: 126.8633 cm^3
• Polarizability: 51.536358 Å^3
• Polar Surface Area: 233.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 650 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Grade: ACS reagent
• Linear Formula: C20H12N2O11S3Na2

DETAILS

Sigma Aldrich - 219916

Packaging
5, 100 g in glass bottle
Packaged in glass bottles