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

• ChemBase ID: 156310
• Molecular Formular: C28H18F2K5N3O14
• Molecular Mass: 853.9425264
• Monoisotopic Mass: 852.89421711
• SMILES: c1cc(c(c(c1N(CC(=O)[O-])CC(=O)[O-])OCCOc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])F)F.[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)CN(c1cc2oc(cc2cc1OCCOc1c(ccc(c1F)F)N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C28H23F2N3O14.5K/c29-14-1-2-15(32(9-21(34)35)10-22(36)37)26(25(14)30)45-4-3-44-18-5-13-6-19(27-31-8-20(47-27)28(42)43)46-17(13)7-16(18)33(11-23(38)39)12-24(40)41;;;;;/h1-2,5-8H,3-4,9-12H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);;;;;/q;5*+1/p-5
• InChIKey: LZFKAYBOWPHSOE-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• Synonyms: Fura-2FF pentapotassium salt; Fura-2FF 五钾盐

Database IDs

• MDL Number: MFCD01866715
• PubChem SID: 162250448; 24850328
• PubChem CID: 16211374

CALCULATED PROPERTIES

• Acid pKa: 2.7037609
• H Acceptors: 15
• H Donor: 0
• LogD (pH = 5.5): -7.894434
• LogD (pH = 7.4): -14.934863
• Log P: 1.4964192
• Molar Refractivity: 212.5506 cm^3
• Polarizability: 56.45024 Å^3
• Polar Surface Area: 264.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Fluorescence: λex 340 nm; λem 505 nm in 0.1 M Tris pH 8.0, 10 mM Ca2+

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: ≥95% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C28H18F2K5N3O14

DETAILS

Sigma Aldrich - 17085

Other Notes
Probe for ratiometric fluorescence techniques: it has a lower affinity to calcium than Fura-2 and no affinity to magnesium; abs.: λmax 370 nm; em.: λmax 505 nm1