disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate

• ChemBase ID: 130783
• Molecular Formular: C16H8N2Na2O8S2
• Molecular Mass: 466.35286
• Monoisotopic Mass: 465.95174579
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\1/C(=O)c3cc(ccc3N1)S(=O)(=O)[O-])/N2.[Na+].[Na+]
• Canonical SMILES: O=C1/C(=C/2\Nc3c(C2=O)cc(cc3)S(=O)(=O)[O-])/Nc2c1cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+
• InChIKey: KHLVKKOJDHCJMG-QDBORUFSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
• IUPAC Traditional name: disodium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
• Synonyms: Indigo carmine solution; Acid Blue 74; Indigo-5,5′-disulfonic acid disodium salt; Indigocarmine; Indigo-5,5'-disulfonic acid disodium salt; C.I. 73051; Indigo carmine; Sodium 3,3'-dioxo-[2,2'-biindolinylidene]-5,5'-disulfonate; 靛蓝胭脂红 溶液; 酸性蓝 74; 靛胭脂; 靛蓝-5,5′-二磺酸 二钠盐; 靛蓝胭脂红

Database IDs

• CAS Number: 860-22-0
• EC Number: 212-728-8; 231-791-2
• MDL Number: MFCD00005723
• Beilstein Number: 4103904
• Merck Index: 144944
• PubChem SID: 24847997; 24880529; 162225061
• PubChem CID: 5284351
• Color Index Number: 73015
• E Number: E132

CALCULATED PROPERTIES

• Acid pKa: -2.8254974
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -3.7404187
• LogD (pH = 7.4): -3.880177
• Log P: 1.014174
• Molar Refractivity: 99.0426 cm^3
• Polarizability: 37.22223 Å^3
• Polar Surface Area: 172.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Density: 1.01 g/mL at 20 °C
• Refractive Index: n20/D 1.335
• Absorption Wavelength: λmax 608 nm

Safety Information

• RTECS: DU3000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves

Product Information

• Purity: ≥90.0%; ≥97.5%; ≥98.0% (HPLC); 95+%
• Grade: analytical standard; certified by the Biological Stain Commission; for microscopy (Bact., Hist.); indicator (pH 11.5-14.0); JIS special grade; SAJ first grade
• Compostion: Dye content, ~85%; Dye content, 85%
• Shelf Life: (limited shelf life, expiry date on the label)
• Loss on Drying: ≤5% loss on drying
• Empirical Formula (Hill Notation): C16H8N2Na2O8S2

DETAILS

Sigma Aldrich - 55928

General description
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Sigma Aldrich - 131164

Packaging
25, 100 g in glass bottle
Suitability
Used as a collagen stain and in procedures using red nuclear stains.