2-(4,5-di{[bis(carboxymethyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase ID: 105421
• Molecular Formular: C30H26N2O13
• Molecular Mass: 622.53304
• Monoisotopic Mass: 622.1434889
• SMILES: OC(=O)CN(CC(=O)O)Cc1c2oc3c(CN(CC(=O)O)CC(=O)O)c(=O)ccc3c(c2ccc1O)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)CN(Cc1c(=O)ccc2c1oc1c(CN(CC(=O)O)CC(=O)O)c(O)ccc1c2c1ccccc1C(=O)O)CC(=O)O
• InChI: InChI=1S/C30H26N2O13/c33-21-7-5-17-27(15-3-1-2-4-16(15)30(43)44)18-6-8-22(34)20(10-32(13-25(39)40)14-26(41)42)29(18)45-28(17)19(21)9-31(11-23(35)36)12-24(37)38/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
• InChIKey: KCZPYBYJKRURRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-di{[bis(carboxymethyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC Traditional name: 2-(4,5-di{[bis(carboxymethyl)amino]methyl}-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• Synonyms: CALCEIN; Fluorescein-methyleneiminodiacetic acid

Database IDs

• CAS Number: 1461-15-0
• EC Number: 215-957-1
• PubChem SID: 162092552
• PubChem CID: 4626045

CALCULATED PROPERTIES

• Acid pKa: 1.9029943
• H Acceptors: 15
• H Donor: 6
• LogD (pH = 5.5): -10.773108
• LogD (pH = 7.4): -16.955961
• Log P: -3.7663355
• Molar Refractivity: 164.1523 cm^3
• Polarizability: 58.18366 Å^3
• Polar Surface Area: 239.51 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Grade: REAGENT

DETAILS

MP Biomedicals - 02195087

Reagent Grade
Indicator for the determination of calcium by titration with EDTA. Suitable for fluorometric determination of calcium.

MP Biomedicals - 02190167

Suitable for fluorometric determination of calcium and EDTA titration of calcium in the presence of magnesium.

REFERENCES

• Diehl, H., and Ellingboe, J.L., Anal. Chem. , 28 : 882, (1956).
• Diehl, H., and Ellingboe, J.L., Anal. Chem. , 28 : 882, (1956)
• Wallach, D.F.H., et al., Anal. Chem. , 31 : 456, (1959).