2-{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid

• ChemBase ID: 158633
• Molecular Formular: C19H18N2O5S
• Molecular Mass: 386.42162
• Monoisotopic Mass: 386.09364269
• SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1nc(cc2)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(c1)ccc(n2)C
• InChI: InChI=1S/C19H18N2O5S/c1-12-3-7-16(8-4-12)27(24,25)21-17-10-15(26-11-18(22)23)9-14-6-5-13(2)20-19(14)17/h3-10,21H,11H2,1-2H3,(H,22,23)
• InChIKey: CGNKOBNGEFZRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid
• Synonyms: Zinquin

Database IDs

• CAS Number: 151606-29-0
• MDL Number: MFCD03452711
• PubChem SID: 162252769
• PubChem CID: 132933

CALCULATED PROPERTIES

• Acid pKa: 2.8351288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.05157385
• LogD (pH = 7.4): -1.3222798
• Log P: 1.0168362
• Molar Refractivity: 98.992 cm^3
• Polarizability: 40.208652 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Apperance: off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C19H18N2O5S

DETAILS

Sigma Aldrich - Z2376

Biochem/physiol Actions
Used to detect zinc in cells by UV fluorescence.
Other Notes
Free acid or salt as available