3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid

• ChemBase ID: 103089
• Molecular Formular: C17H14N2O5S
• Molecular Mass: 358.36846
• Monoisotopic Mass: 358.06234256
• SMILES: Cc1cc(/N=N/c2c3ccccc3c(cc2O)S(=O)(=O)O)c(O)cc1
• Canonical SMILES: Cc1ccc(c(c1)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O)O
• InChI: InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
• InChIKey: VBRNLOQCBCPPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid; 3-hydroxy-4-[(E)-2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid
• IUPAC Traditional name: calmagite
• Synonyms: 3-Hydroxy-4-(2-hydroxy-5-methyl-phenylazo)-1-naphthalenesulfonic acid; 1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid; CALMAGITE; 3-Hydroxy-4-(2-hydroxy-5-methylphenylazo)naphthalene-1-sulfonic acid; Calmagite; 3-Hydroxy-4-(2-hydroxy-5-methylphenylazo)-1-naphthalenesulfonic acid; Calmagite, indicator grade; 3-hydroxy-4-(6-hydroxy-m-tolylazo)Naphthalene-1-sulfonic acid; 钙镁试剂, 指示剂级

Database IDs

• CAS Number: 3147-14-6
• EC Number: 221-563-0
• MDL Number: MFCD00011656
• Beilstein Number: 708596
• Merck Index: 141718
• PubChem SID: 162089813; 24892461
• PubChem CID: 5483111
• Chemspider ID: 21159783
• Wikipedia Title: Calmagite

CALCULATED PROPERTIES

• Acid pKa: -2.4549575
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.067137
• LogD (pH = 7.4): 1.5703545
• Log P: 2.4063923
• Molar Refractivity: 96.4527 cm^3
• Polarizability: 36.641953 Å^3
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Red to black crystals
• Melting Point: >330°C; 330 °C(lit.); 330°C
• Absorption Wavelength: λmax 602 nm
• Odor: Phenolic odor

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: May emit ammonia, oxides of sulfur, oxides of nitrogen, and oxides of carbon.
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... MPL(4352)

Product Information

• Purity: 97%
• Grade: indicator for metal titration; indicator grade
• Suitability: passes test for change; passes test for suitable for metal definition
• Linear Formula: HOC10H5[N=NC6H3(OH)CH3]SO3H

DETAILS

MP Biomedicals - 05207823

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150546

Reagent for determination of calcium and magnesium in biological materials.

Sigma Aldrich - C204

Application
Used as an indicator in the titration of calcium or magnesium with EDTA.
Used for the determination of magnesium in biological materials.1
Packaging
10, 25 g in glass bottle

Sigma Aldrich - 31822

Application
Used as an indicator in the titration of calcium or magnesium with EDTA.

REFERENCES

• Indicator for complexometric determination of lanthanides: Anal. Chim. Acta, 106, 401 (1979).