sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 103691
• Molecular Formular: C20H13N2NaO4S
• Molecular Mass: 400.38299
• Monoisotopic Mass: 400.04937219
• SMILES: [Na+].Oc1ccc2ccccc2c1/N=N/c1c2ccccc2c(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)[O-])cccc2.[Na+]
• InChI: InChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,23H,(H,24,25,26);/q;+1/p-1
• InChIKey: LGZQSRCLLIPAEE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: potassium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: 4-(2-Hydroxy-1-naphthylazo)-1-naphthalenesulfonic acid sodium salt; ACID RED 88; AR88; Acid Red 88

Database IDs

• CAS Number: 1658-56-6
• EC Number: 216-760-3
• MDL Number: MFCD00004070
• PubChem SID: 162090456; 24851679
• PubChem CID: 23670762
• Color Index Number: 15620

CALCULATED PROPERTIES

• Acid pKa: -2.7118075
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8590384
• LogD (pH = 7.4): 2.8590198
• Log P: 3.318218
• Molar Refractivity: 104.7591 cm^3
• Polarizability: 41.674294 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)
• Absorption Wavelength: λmax 505 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QK2420000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~75%
• Compostion: Dye content, 75%
• Linear Formula: HOC10H6N=NC10H6SO3Na

DETAILS

MP Biomedicals - 02152608

C.I. 15620
Dye content: ~ 75%