disodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate

• ChemBase ID: 103511
• Molecular Formular: C18H9NNa2O8S2
• Molecular Mass: 477.3755
• Monoisotopic Mass: 476.95649682
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cc2ccc(nc2c(c1)S(=O)(=O)[O-])C1C(=O)c2c(cccc2)C1=O
• Canonical SMILES: O=C1C(c2ccc3c(n2)c(cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)c2c1cccc2.[Na+].[Na+]
• InChI: InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: FZUOVNMHEAPVBW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate
• IUPAC Traditional name: disodium 2-(1,3-dioxo-2H-inden-2-yl)quinoline-6,8-disulfonate; dipotassium 2-(1,3-dioxo-2H-inden-2-yl)quinoline-6,8-disulfonate
• Synonyms: Food Yellow 13, D&C Yellow No. 10, Acid yellow 3, Quinidine Yellow KT; Japan Yellow 203, Lemon Yellow ZN 3, C.I. 47005; Quinoline Yellow WS; Acid Yellow 3; QUINOLINE YELLOW

Database IDs

• CAS Number: 8004-92-0
• EC Number: 305-897-5
• PubChem SID: 162103007
• PubChem CID: 24671
• Chemspider ID: 23070
• Unique Ingredient Identifier: 35SW5USQ3G
• Wikipedia Title: Quinoline_Yellow_WS

CALCULATED PROPERTIES

• Acid pKa: -4.0518394
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -4.3715634
• LogD (pH = 7.4): -5.9094944
• Log P: -3.4355013
• Molar Refractivity: 97.7844 cm^3
• Polarizability: 40.538185 Å^3
• Polar Surface Area: 161.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4 g/100 mL in water
• Apperance: Greenish yellow powder
• Melting Point: 150 °C (decomp.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GC5796000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22; R22
• Safety Statements: S:36/37/39; S24/25, S28, S37, S45
• Main Hazard: Harmful (Xn)

DETAILS

MP Biomedicals - 02152014

C.I. 47005
Purified stain for microscopy
Water soluble