2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid potassium

• ChemBase ID: 130856
• Molecular Formular: C18H14KN2O11
• Molecular Mass: 473.40886
• Monoisotopic Mass: 473.02346596
• SMILES: c1c2cc(oc2cc(c1OCC(=O)O)N(CC(=O)O)CC(=O)O)c1ncc(o1)C(=O)O.[K]
• Canonical SMILES: OC(=O)COc1cc2cc(oc2cc1N(CC(=O)O)CC(=O)O)c1ncc(o1)C(=O)O.[K]
• InChI: InChI=1S/C18H14N2O11.K/c21-14(22)5-20(6-15(23)24)9-3-10-8(1-11(9)29-7-16(25)26)2-12(30-10)17-19-4-13(31-17)18(27)28;/h1-4H,5-7H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
• InChIKey: HAGMROVPNWOKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid potassium
• IUPAC Traditional name: 2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid potassium
• Synonyms: Fura 2 magnesium-selective analog tetrapotassium salt

Database IDs

• CAS Number: 132319-57-4
• MDL Number: MFCD00133351
• PubChem SID: 162225134; 24894892
• PubChem CID: 16219362

CALCULATED PROPERTIES

• Acid pKa: 2.8660653
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -6.870883
• LogD (pH = 7.4): -12.819032
• Log P: -0.019061476
• Molar Refractivity: 106.8669 cm^3
• Polarizability: 38.10507 Å^3
• Polar Surface Area: 200.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

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 - F5645

Application
Cell impermeable fluorescent probe for Mg2+