dipotassium 4-{5-[3-carboxylato-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-ylidene]penta-1,3-dien-1-yl}-5-hydroxy-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 147642
• Molecular Formular: C25H16K2N4O12S2
• Molecular Mass: 706.74074
• Monoisotopic Mass: 705.94802733
• SMILES: c1cc(ccc1n1c(c(c(n1)C(=O)[O-])/C=C/C=C/C=C/1\C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C(=O)[O-])O)S(=O)(=O)O.[K+].[K+]
• Canonical SMILES: [O-]C(=O)C1=NN(C(=O)/C/1=C/C=C/C=C/c1c(nn(c1O)c1ccc(cc1)S(=O)(=O)O)C(=O)[O-])c1ccc(cc1)S(=O)(=O)O.[K+].[K+]
• InChI: InChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,30H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2
• InChIKey: JQARXPHCHCHRBV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 4-{5-[3-carboxylato-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-ylidene]penta-1,3-dien-1-yl}-5-hydroxy-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: dipotassium 4-{5-[3-carboxylato-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dien-1-yl}-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylate
• Synonyms: Oxonole Blue dipotassium salt

Database IDs

• CAS Number: 51858-17-4
• EC Number: 257-479-6
• MDL Number: MFCD01632689
• PubChem SID: 24871524; 162241829
• PubChem CID: 23639806

CALCULATED PROPERTIES

• Acid pKa: -2.7138205
• H Acceptors: 14
• H Donor: 3
• LogD (pH = 5.5): -7.4742203
• LogD (pH = 7.4): -9.242978
• Log P: -1.2941366
• Molar Refractivity: 171.4703 cm^3
• Polarizability: 56.872063 Å^3
• Polar Surface Area: 259.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)
• Flash Point: 113 °C; 235.4 °F
• Absorption Wavelength: λmax 630 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Compostion: Dye content, 70%
• Impurities: 5-10% ethanol
• Empirical Formula (Hill Notation): C25H16K2N4O12S2

DETAILS

Sigma Aldrich - 478571

Packaging
1 g in glass bottle