disodium 2-[(7'-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(carboxymethyl)amino]acetate

• ChemBase ID: 158267
• Molecular Formular: C30H24N2Na2O13
• Molecular Mass: 666.4967
• Monoisotopic Mass: 666.1073774
• SMILES: c1ccc2c(c1)C(=O)OC12c2cc(c(cc2Oc2c1cc(c(c2)O)CN(CC(=O)O)CC(=O)[O-])O)CN(CC(=O)O)CC(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)[O-])CC(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C30H26N2O13.2Na/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42;;/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;/q;2*+1/p-2
• InChIKey: ZPDXOJYVKULICC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(7'-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(carboxymethyl)amino]acetate
• IUPAC Traditional name: disodium 2-[(7'-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(carboxymethyl)amino]acetate
• Synonyms: Bis[N,N-bis(carboxymethyl)aminomethyl]fluorescein sodium salt; Fluorexon; Calcein sodium salt, ca 2-3 Na; Bis[N,N-di(carboxymethyl)aminomethyl]fluorescein disodium salt; Fluorescein-bismethyliminodiacetic acid disodium salt; Calcein disodium salt; 钙黄绿素钠盐,大约2-3 Na; 双[N,N-di(羧甲基)氨基甲基]荧光素 二钠盐; 荧光素-双甲基亚氨基二乙酸 二钠盐; 钙黄绿素 二钠盐

Database IDs

• CAS Number: 108750-13-6
• MDL Number: MFCD00082336; MFCD00005049
• PubChem SID: 162252403; 24852627
• PubChem CID: 71312636

CALCULATED PROPERTIES

• Acid pKa: 1.5097446
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): -9.421089
• LogD (pH = 7.4): -11.636802
• Log P: -4.0441694
• Molar Refractivity: 174.3181 cm^3
• Polarizability: 57.973663 Å^3
• Polar Surface Area: 237.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 494 nm; λem 517 nm (pH 9.0)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for complexometry
• Empirical Formula (Hill Notation): C30H24N2Na2O13

DETAILS

Sigma Aldrich - 21030

General description
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Other Notes
Indicator for the complexometric determination of Ca and Mg 1,2; Determination of Ca in biological systems 3

REFERENCES

• Reagent for complexometric determination of Ca and Mg: Analyst, 82, 284 (1957); 83, 188 (1958).