2-{[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid potassium

• ChemBase ID: 153421
• Molecular Formular: C22H24KN2O10
• Molecular Mass: 515.53166
• Monoisotopic Mass: 515.10680166
• SMILES: c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc1ccccc1N(CC(=O)O)CC(=O)O.[K]
• Canonical SMILES: OC(=O)CN(c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O)CC(=O)O.[K]
• InChI: InChI=1S/C22H24N2O10.K/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)
• InChIKey: UWNKPBCJDFCCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid potassium
• IUPAC Traditional name: bapta potassium
• Synonyms: BAPTA; 1,2-Bis(2-aminophenoxy)ethane-N,N,N′,N′-tetraacetic acid tetrapotassium salt

Database IDs

• CAS Number: 73630-08-7
• MDL Number: MFCD00070080
• PubChem SID: 162247560
• PubChem CID: 45052364

CALCULATED PROPERTIES

• Acid pKa: 3.103757
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -5.409354
• LogD (pH = 7.4): -11.502782
• Log P: 1.587645
• Molar Refractivity: 116.269 cm^3
• Polarizability: 44.29554 Å^3
• Polar Surface Area: 174.14 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: : ~50 mg/mL (pH >6)

Safety Information

• German water hazard class: 3

Product Information

• Linear Formula: C22H20N2O10K4

DETAILS

Sigma Aldrich - A9801

Biochem/physiol Actions
Highly selective calcium chelating reagent.