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5',5-Difluoro BAPTA (tetrapotassium)

CAT: 0804-HY-D1640Size: 1 EachDry Ice: NoHazardous: No
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Description
5,5'-Difluoro BAPTA tetrapotassium is a difluoro-derivative of BAPTA. 5,5'-Difluoro BAPTA tetrapotassium shows large 19F NMR chemical shifts upon chelating divalent cations. 5,5'-Difluoro BAPTA tetrapotassium has high selectivity for Ca2+. 5,5'-Difluoro BAPTA tetrapotassium can inhibit the growth of pollen tube[1][2].
CAS Number
152290-47-6
UNSPSC
12352005
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C(CN(CC(O[K])=O)C1=CC=C(C=C1OCCOC2=CC(F)=CC=C2N(CC(O[K])=O)CC(O[K])=O)F)O[K]
Molecular Formula
C22H18F2K4N2O10
Molecular Weight
664.78
References & Citations
[1]Bar-Shir A, et al. Metal ion sensing using ion chemical exchange saturation transfer 19F magnetic resonance imaging. J Am Chem Soc. 2013 Aug 21;135 (33) :12164-7.|[2]Pierson ES, et al. Pollen tube growth is coupled to the extracellular calcium ion flux and the intracellular calcium gradient: effect of BAPTA-type buffers and hypertonic media. Plant Cell. 1994 Dec;6 (12) :1815-28. |[3]Kostellow AB, et al. Iron-catalyzed lipid peroxidation in aortic cells in vitro: protective effect of extracellular magnesium. Atherosclerosis. 2004 Jul;175 (1) :15-22.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-fluoroanilino]acetate
CAS Number152290-47-6
PubChem CID15655258
IUPAC Nametetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-fluoroanilino]acetate
Molecular FormulaC22H18F2K4N2O10
Molecular Weight664.8
Topological Polar Surface Area185
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity657
SMILES
C1=CC(=C(C=C1F)OCCOC2=C(C=CC(=C2)F)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]
InChI
InChI=1S/C22H22F2N2O10.4K/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34;;;;/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34);;;;/q;4*+1/p-4
InChIKey
XBUXXFVULDFAOM-UHFFFAOYSA-J
Chemical Structure
2D Structure
2D structure of tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-fluoroanilino]acetate
CAS: 152290-47-6
CID: 15655258
Formula: C22H18F2K4N2O10
MW: 664.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight664.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass663.9477770
Monoisotopic Mass663.9477770
Topological Polar Surface Area185 Ų
Heavy Atom Count40
Formal Charge0
Complexity657
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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