4-[(6-methoxy-2-methylquinolin-8-yl)sulfamoyl]benzoic acid

• ChemBase ID: 158611
• Molecular Formular: C18H16N2O5S
• Molecular Mass: 372.39504
• Monoisotopic Mass: 372.07799262
• SMILES: Cc1ccc2cc(cc(c2n1)NS(=O)(=O)c1ccc(cc1)C(=O)O)OC
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(cc2)C(=O)O)c2c(c1)ccc(n2)C
• InChI: InChI=1S/C18H16N2O5S/c1-11-3-4-13-9-14(25-2)10-16(17(13)19-11)20-26(23,24)15-7-5-12(6-8-15)18(21)22/h3-10,20H,1-2H3,(H,21,22)
• InChIKey: MFOAIOKYYWRALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191674-11-0
• MDL Number: MFCD00270909
• PubChem SID: 162252747
• PubChem CID: 4279121

CALCULATED PROPERTIES

• Acid pKa: 3.468022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2639451
• LogD (pH = 7.4): -1.5045438
• Log P: 1.165678
• Molar Refractivity: 95.1224 cm^3
• Polarizability: 38.419 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: aqueous base: soluble
• Apperance: off-white to pink

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 - T3570

Analysis Note
The TFLZn-Zn complex is fluorescent, with an excitation at 380 nm, and emission at 510 nm
Biochem/physiol Actions
May be used to measure intracellular Zn++ levels