magnesium(2+) ion bis(8-(phenylamino)naphthalene-1-sulfonate) hydrate

• ChemBase ID: 130808
• Molecular Formular: C32H26MgN2O7S2
• Molecular Mass: 638.99304
• Monoisotopic Mass: 638.10318488
• SMILES: c1ccc(cc1)Nc1cccc2c1c(ccc2)S(=O)(=O)[O-].c1ccc(cc1)Nc1cccc2c1c(ccc2)S(=O)(=O)[O-].O.[Mg+2]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1.[O-]S(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1.O.[Mg+2]
• InChI: InChI=1S/2C16H13NO3S.Mg.H2O/c2*18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;;/h2*1-11,17H,(H,18,19,20);;1H2/q;;+2;/p-2
• InChIKey: FBANPIUXAXTAFX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(8-(phenylamino)naphthalene-1-sulfonate) hydrate
• IUPAC Traditional name: magnesium(2+) ion bis(8-(phenylamino)naphthalene-1-sulfonate) hydrate
• Synonyms: 8-Anilino-1-naphthalenesulfonic acid hemimagnesium salt hydrate; 8-苯胺-1-萘磺酸镁 水合物; ANSA 镁盐; N-苯基-1-萘胺-8-磺酸 镁盐; 苯基-1-萘胺-8-磺酸 镁盐; 8-苯胺-1-萘磺酸 半镁盐 水合物

Database IDs

• CAS Number: 18108-68-4
• EC Number: 242-004-7
• MDL Number: MFCD16661224
• Beilstein Number: 4834623
• PubChem SID: 162225086
• PubChem CID: 71308345

CALCULATED PROPERTIES

• Acid pKa: -2.0288842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2071737
• LogD (pH = 7.4): 1.2071565
• Log P: 2.1060174
• Molar Refractivity: 80.4952 cm^3
• Polarizability: 33.049885 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL
• Apperance: yellow to green powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: room temp

Product Information

• Purity: ≥95% (perchloric acid titration)
• Grade: for fluorescence

DETAILS

Sigma Aldrich - A5144

General description
ANSA (8-Anilino-1-naphthalenesulfonic acid) is a hydrophobic polarity sensitive fluorescent dye useful as a site probe to detect conformational changes in cell and micelle membranes and molecules such as proteins. ANSA is also used as a fluorescent probe for the estimation of the critical micelle concentration (CMC) of surfactants.