trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase ID: 104668
• Molecular Formular: C16H9N4Na3O9S2
• Molecular Mass: 534.36337
• Monoisotopic Mass: 533.95040273
• SMILES: [Na+].[Na+].[Na+].[O-]C(=O)C1=NN(c2ccc(cc2)S(=O)(=O)[O-])C(=O)C1/N=N/c1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: [O-]C(=O)C1=NN(C(=O)C1/N=N/c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• InChIKey: UJMBCXLDXJUMFB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate; trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[2-(4-sulfonatophenyl)diazen-1-yl]-4H-pyrazole-3-carboxylate; trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4H-pyrazole-3-carboxylate; tripotassium 5-oxo-1-(4-sulfonatophenyl)-4-[2-(4-sulfonatophenyl)diazen-1-yl]-4H-pyrazole-3-carboxylate
• Synonyms: Tartrazine; C.I. 19140; Acid Yellow 23; TARTRAZINE; 酸性黄 23; 酒石黄

Database IDs

• CAS Number: 1934-21-0
• EC Number: 217-699-5
• MDL Number: MFCD00148908
• Beilstein Number: 69850
• PubChem SID: 162091684; 24888582; 24899885
• PubChem CID: 164825
• Color Index Number: 19140
• E Number: E102

CALCULATED PROPERTIES

• Acid pKa: -2.9824858
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -6.128068
• LogD (pH = 7.4): -6.339953
• Log P: -2.296357
• Molar Refractivity: 112.7882 cm^3
• Polarizability: 39.96159 Å^3
• Polar Surface Area: 211.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: Decomposes
• Density: 1.9 g/ml
• Absorption Wavelength: λmax 425 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: UQ6400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 42/43; R:22
• Safety Statements: 22-36/37-45; S:36/37/39
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 95+%; Dye Content ~90%
• Grade: analytical standard; for microscopy (Hist.)
• Compostion: Dye content, ≥85%; Dye content, 80%
• Empirical Formula (Hill Notation): C16H9N4Na3O9S2

DETAILS

MP Biomedicals - 02156744

Dye content: ~ 90%

Sigma Aldrich - T0388

包装
100, 500 g in glass bottle