tetrapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(carboxylatomethoxy)phenyl}-1H-indole-6-carboxylate

• ChemBase ID: 132294
• Molecular Formular: C21H14K4N2O9
• Molecular Mass: 594.73706
• Monoisotopic Mass: 593.92475676
• SMILES: c1cc(cc2c1cc([nH]2)c1ccc(c(c1)OCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)COc1cc(ccc1N(CC(=O)[O-])CC(=O)[O-])c1[nH]c2c(c1)ccc(c2)C(=O)[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C21H18N2O9.4K/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14;;;;/h1-7,22H,8-10H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31);;;;/q;4*+1/p-4
• InChIKey: LQSATJAZEBYDQQ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(carboxylatomethoxy)phenyl}-1H-indole-6-carboxylate
• IUPAC Traditional name: tetrapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(carboxylatomethoxy)phenyl}-1H-indole-6-carboxylate
• Synonyms: 2-(4-Amino-3-hydroxyphenyl)indole-6-carboxylic acid N′,N′,O′-triacetic acid tetrapotassium salt; Indo 1 analog tetrapotassium salt; Mag-Indo 1

Database IDs

• CAS Number: 132299-21-9
• MDL Number: MFCD00133417
• PubChem SID: 24896016; 162226571
• PubChem CID: 2762664

CALCULATED PROPERTIES

• Acid pKa: 3.179123
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -4.9130406
• LogD (pH = 7.4): -11.190114
• Log P: 1.6811397
• Molar Refractivity: 151.9084 cm^3
• Polarizability: 42.847424 Å^3
• Polar Surface Area: 188.78 Å^2
• Rotatable Bonds: 10
• 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: -20°C

Product Information

• Purity: ~80% (HPLC)

DETAILS

Sigma Aldrich - I2889

Application
Cell impermeable fluorescent probe for Mg2+