disodium 7-hydroxy-8-[(E)-2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate

• ChemBase ID: 103138
• Molecular Formular: C20H12N2Na2O7S2
• Molecular Mass: 502.42802
• Monoisotopic Mass: 501.9881313
• SMILES: [Na+].[Na+].Oc1ccc2cc(cc(c2c1/N=N/c1c2ccccc2ccc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1cccc3c1cccc3)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O7S2.2Na/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: FUGCXLNGEHFIOA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-hydroxy-8-[(E)-2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate
• IUPAC Traditional name: disodium 7-hydroxy-8-[(E)-2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate; dipotassium 7-hydroxy-8-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate
• Synonyms: Crystal Ponceau 6R; Acid Red 44; Brilliant Crystal Scarlet; Crystal Scarlet; Ponceau 6R; CRYSTAL PONCEAU 6R; Crystal Ponceau 6R; Ponceau 6R

Database IDs

• CAS Number: 2766-77-0
• EC Number: 220-441-4
• MDL Number: MFCD00013279
• PubChem SID: 162090322; 24892265
• PubChem CID: 9577452
• Color Index Number: 16250
• E Number: E126

CALCULATED PROPERTIES

• Acid pKa: -2.8625836
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.33645332
• LogD (pH = 7.4): -0.3364745
• Log P: 0.3326709
• Molar Refractivity: 114.2599 cm^3
• Polarizability: 46.171215 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: > 300°C; >300 °C(lit.)

Safety Information

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

Pharmacology Properties

• Gene Information: human ... PTPN1(5770), PTPRF(5792)

Product Information

• Purity: ≥98.0% (HPLC); Dye Content ~80%
• Grade: analytical standard
• Empirical Formula (Hill Notation): C20H12N2Na2O7S2

DETAILS

MP Biomedicals - 02150732

C.I. 16250
Dye Content: ~ 80%