tetrapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(carboxylatomethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate

• ChemBase ID: 169509
• Molecular Formular: C18H10K4N2O11
• Molecular Mass: 586.672
• Monoisotopic Mass: 585.88328587
• SMILES: c1(c(cc2c(c1)oc(c2)c1ncc(o1)C(=O)[O-])OCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)COc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C18H14N2O11.4K/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);;;;/q;4*+1/p-4
• InChIKey: PQSIPSUBCVAWSY-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(carboxylatomethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: tetrapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(carboxylatomethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• Synonyms: 2-[6-[Bis(carboxymethyl)amino]-5-(carboxymethoxy)-2-benzofuranyl]-5-oxazolecarboxylic Acid Potassium Salt; Mag-Fura-2 Tetrapotassium Salt; Furaptra Tetrapotassium Salt

Database IDs

• CAS Number: 132319-57-4
• PubChem SID: 162263641
• PubChem CID: 2762663

CALCULATED PROPERTIES

• Acid pKa: 2.8660653
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -6.870883
• LogD (pH = 7.4): -12.819032
• Log P: -0.019061476
• Molar Refractivity: 150.2153 cm^3
• Polarizability: 37.649227 Å^3
• Polar Surface Area: 212.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F864045

Furaptra is a fluorescent indicator for measuring cytosolic free magnesium.

REFERENCES

• Chance, B; J Biol Chem 1958, 233, 736, Baker, P., et al.: J. Physiol., 227, 855 (1972)
• Jung, D; Biochemistry 1990, 29, 4121,,,Tashiro, M; Biophys J 1997, 73, 3371