tetracaesium(1+) ion 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)phenyl](carboxylatomethyl)amino}acetate

• ChemBase ID: 161148
• Molecular Formular: C22H20Cs4N2O10
• Molecular Mass: 1004.0234
• Monoisotopic Mass: 1003.73359885
• SMILES: c1(ccccc1OCCOc1c(cccc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Cs+].[Cs+].[Cs+].[Cs+]
• Canonical SMILES: [O-]C(=O)CN(c1ccccc1OCCOc1ccccc1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Cs+].[Cs+].[Cs+].[Cs+]
• InChI: InChI=1S/C22H24N2O10.4Cs/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;;;;/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);;;;/q;4*+1/p-4
• InChIKey: SLDZIKGGMGELCS-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracaesium(1+) ion 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)phenyl](carboxylatomethyl)amino}acetate
• IUPAC Traditional name: tetracaesium(1+) ion 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)phenyl](carboxylatomethyl)amino}acetate
• Synonyms: N,N'-[1,2-Ethanediylbis(oxy-2,1-phenylene)]bis[N-(carboxymethyl)glycine Tetracesium Salt; BAPTA-tetracesium Salt

Database IDs

• CAS Number: 480436-84-8
• PubChem SID: 162255283
• PubChem CID: 71313636

CALCULATED PROPERTIES

• Acid pKa: 3.103757
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -5.409319
• LogD (pH = 7.4): -11.502751
• Log P: 1.587645
• Molar Refractivity: 159.6174 cm^3
• Polarizability: 43.834656 Å^3
• Polar Surface Area: 185.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale Beige Solid
• Melting Point: >210°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B123505

BAPTA-tetracesium salt is a cell membrane impermeable form BAPTA which is highly selective for calcium chelation.

REFERENCES

• Partin, K.M., et al.: Neuron., 14, 833 (1995)
• Glitsch, M.D., et al.: J. Physiol., 523, 283 (1995)