2-{[2-({8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl}methoxy)-5-methylphenyl](carboxymethyl)amino}acetic acid hydrate potassium

• ChemBase ID: 130858
• Molecular Formular: C26H29KN3O11
• Molecular Mass: 598.62026
• Monoisotopic Mass: 598.14391544
• SMILES: Cc1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCc1ccc2cc(cc(c2n1)N(CC(=O)O)CC(=O)O)OC.O.[K]
• Canonical SMILES: COc1cc2ccc(nc2c(c1)N(CC(=O)O)CC(=O)O)COc1ccc(cc1N(CC(=O)O)CC(=O)O)C.O.[K]
• InChI: InChI=1S/C26H27N3O10.K.H2O/c1-15-3-6-21(19(7-15)28(10-22(30)31)11-23(32)33)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);;1H2
• InChIKey: CKEUHPOVDSFCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl}methoxy)-5-methylphenyl](carboxymethyl)amino}acetic acid hydrate potassium
• IUPAC Traditional name: {[2-({8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl}methoxy)-5-methylphenyl](carboxymethyl)amino}acetic acid hydrate potassium
• Synonyms: 2-([2-Bis(carboxymethyl)amino-5-methylphenoxy]methyl)-6-methoxy-8-bis(carboxymethyl)aminoquinoline; Quin 2 potassium salt hydrate

Database IDs

• CAS Number: 149022-19-5
• MDL Number: MFCD00167201
• PubChem SID: 162225136; 24899322
• PubChem CID: 16219920

CALCULATED PROPERTIES

• Acid pKa: 2.6023214
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): -4.591261
• LogD (pH = 7.4): -10.752974
• Log P: 1.617797
• Molar Refractivity: 135.2329 cm^3
• Polarizability: 52.550575 Å^3
• Polar Surface Area: 187.03 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - Q0501

Application
Calcium-specific chelator and indicator. Upon binding calcium there is a shift in the UV spectrum and an enhancement of fluorescence.