2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 111194
• Molecular Formular: C18H11NO2
• Molecular Mass: 273.28544
• Monoisotopic Mass: 273.0789786
• SMILES: O=C1C(C(=O)c2ccccc12)c1nc2ccccc2cc1
• Canonical SMILES: O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H
• InChIKey: IZMJMCDDWKSTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: quinoline yellow
• Synonyms: Arlosol Yellow S; C.I. 47000; Quinoline Yellow A Spirit Soluble; Quinoline Yellow Base; Quinoline Yellow SS; Quinoline Yellow Spirit Soluble; Waxoline Yellow T; Yellow 11; QUINOLINE YELLOW; 2-(quinolin-2-yl)-1H-indene-1,3(2H)-dione; Solvent yellow 33; Quinoline Yellow

Database IDs

• CAS Number: 8003-22-3; 83-08-9
• EC Number: 232-318-2
• MDL Number: MFCD00011593
• PubChem SID: 162096071; 24854023
• PubChem CID: 6731
• Color Index Number: 47000

CALCULATED PROPERTIES

• Acid pKa: 3.008062
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2702246
• LogD (pH = 7.4): 0.65532684
• Log P: 2.9097838
• Molar Refractivity: 78.7828 cm^3
• Polarizability: 31.46494 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 439 nm

Safety Information

• RTECS: GE5925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Compostion: Dye content, 95%
• Description: spirit soluble
• Empirical Formula (Hill Notation): C18H11NO2

DETAILS

MP Biomedicals - 05218117

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 234133

Packaging
25 g in glass bottle

Toronto Research Chemicals - Q701040

It is used in cosmetic composition for application to the skin, lips, and/or body surface.

REFERENCES

• Yaghi, B., et al.: Mutat. Res., 401, 153 (1998)
• Rabow, A., et al.: J. Med. Chem., 45, 818 (1998)
• Dix, D., et al.: Toxicol. Sci., 95, 5 (1998)