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

• ChemBase ID: 70526
• Molecular Formular: C30H26N2O13
• Molecular Mass: 622.53304
• Monoisotopic Mass: 622.1434889
• SMILES: C12(OC(=O)c3ccccc13)c1cc(c(cc1Oc1cc(c(cc21)CN(CC(=O)O)CC(=O)O)O)O)CN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C30H26N2O13/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)
• InChIKey: DEGAKNSWVGKMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(carboxymethyl)amino]acetic acid
• IUPAC Traditional name: calcein
• Synonyms: Calcein; Bis[N,N-bis(carboxymethyl)aminomethyl]fluorescein; Fluorescein-bis(methyliminodiacetic acid); Fluorexon; Calcein; 3,6-DIHYDROXY-2,4-bis-N,N'-DI-(CARBOXYMETHYL)-AMINOMETHYL FURAN; 钙黄绿素

Database IDs

• CAS Number: 1461-15-0
• EC Number: 215-957-1
• MDL Number: MFCD00005049
• Beilstein Number: 8181068
• PubChem SID: 162036241; 24892279
• PubChem CID: 65079
• CHEBI ID: 51903
• Chemspider ID: 58589
• Wikipedia Title: Calcein

CALCULATED PROPERTIES

• Acid pKa: 1.5097446
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -9.421089
• LogD (pH = 7.4): -11.636802
• Log P: -4.0441694
• Molar Refractivity: 152.6439 cm^3
• Polarizability: 58.204285 Å^3
• Polar Surface Area: 231.67 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Melting Point: Decomposes
• Boiling Point: N/A
• Fluorescence: λex 470 nm; λem 509 nm (pH 7.4); λex 470 nm; λem 509 nm in PBS

Safety Information

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

Product Information

• Purity: ≥93% (HPCE); 95+%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C30H26N2O13

DETAILS

MP Biomedicals - 05215298

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C0875

Frequently Asked Questions
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包装
5, 10, 25 g in glass bottle

Sigma Aldrich - 14728

Application
Indicator for the fluorimetric determination of calcium (in presence of Mg) by complexometric titration1,2; Determination of Ca in biological systems3,4.
Physical properties
Highly purified and consists of one isomer (the 4′,5′-isomer).