{4-[(6-methoxy-2-methylquinolin-8-yl)sulfamoyl]benzoyloxy}methyl acetate

• ChemBase ID: 155604
• Molecular Formular: C21H20N2O7S
• Molecular Mass: 444.4577
• Monoisotopic Mass: 444.09912199
• SMILES: Cc1ccc2cc(cc(c2n1)NS(=O)(=O)c1ccc(cc1)C(=O)OCOC(=O)C)OC
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(cc2)C(=O)OCOC(=O)C)c2c(c1)ccc(n2)C
• InChI: InChI=1S/C21H20N2O7S/c1-13-4-5-16-10-17(28-3)11-19(20(16)22-13)23-31(26,27)18-8-6-15(7-9-18)21(25)30-12-29-14(2)24/h4-11,23H,12H2,1-3H3
• InChIKey: ZCVIWNFCXWULOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(6-methoxy-2-methylquinolin-8-yl)sulfamoyl]benzoyloxy}methyl acetate
• IUPAC Traditional name: {4-[(6-methoxy-2-methylquinolin-8-yl)sulfamoyl]benzoyloxy}methyl acetate
• Synonyms: 4-[([6-Methoxy-2-methyl-8-quinolinyl]amino)sulfonyl]benzoic acid acetoxymethyl ester; TFLZn-AM

Database IDs

• MDL Number: MFCD03453024
• PubChem SID: 162249742; 24900161
• PubChem CID: 4583682

CALCULATED PROPERTIES

• Polar Surface Area: 120.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 6.627321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.38638
• LogD (pH = 7.4): 1.8314002
• Log P: 2.456866
• Molar Refractivity: 110.1448 cm^3
• Polarizability: 44.992516 Å^3

PROPERTIES

Physical Property

• Apperance: pale yellow

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (TLC)

DETAILS

Sigma Aldrich - T3695

Analysis Note
The TFLZn-Zn complex is fluorescent, with an excitation at 380 nm and emission at 510 nm.
Biochem/physiol Actions
Cell-permeant derivative of the intracellular Zn++ indicator
Caution
Protect from light