2,2',2'',2'''-[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid

Basic Information

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CAS Number

1461-15-0

Molecular Formula

C30H26N2O13

Molecular Weight

622.54 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

200 ºC

Boiling Point

662.7°C (rough estimate)

Flash Point

530 °C

Solubility

H2O: soluble

Refractive Index

1.5800 (estimate)

SMILES

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C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)OC5=C3C=C(C(=C5)O)CN(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

LogP

1.6082000000000005

pKa

6.67(at 25℃)

Topological Polar Surface Area

231.66999999999996 Å²

Hydrogen Bond Donor/Acceptor

6 / 15

Complexity

1070

Safety Information

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Stability

Stable. Incompatible with strong oxidizing agents.

Sensitiveness

Sensitive to humidity

Synonyms & References

English

CCG-214792
2,2',2'',2'''-(((3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylene))bis(azanetriyl))tetraacetic acid
NSC 298193
HY-D0040
SR-01000945252
NCI60_002494
2-{[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-2'-yl)methyl](carboxymethyl)amino}acetic acid
Oftasceine
Fluorexon
Calcein, UltraPure Grade
N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)
s5975
EN300-18528188
DEGAKNSWVGKMLS-UHFFFAOYSA-N
AS-35263
Fluorescein complex
NS00024772
Calcein for Fluorometric Determination of Ca
Oftasceinum [INN-Latin]
Glycine, N,N'-((3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-2',7'-diyl)bis(methylene))bis(N-(carboxymethyl)-
FluorexonFluorexon
EINECS 215-957-1
OFTASCEINE [WHO-DD]
SR-01000945252-1
Glycine,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-diyl)bis(methylene)]bis[N-(carboxymethyl)-
MFCD00005049
CS-7704
CHEBI:51903
Fluorexone
Glycine, N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-diyl)bis(methylene)]bis[N-(carboxymethyl)-
Oftasceina [INN-Spanish]

MDL Number

MFCD00005049

Customs Code

32041900

FAQ

What is 2,2',2'',2'''-[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid (CAS: 1461-15-0)?

2,2',2'',2'''-[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid (CAS: 1461-15-0) is a complex organic compound that contains multiple functional groups, including hydroxyl, ketone, and carboxylic acid groups. It is a tetraacetic acid derivative with a spirocycle structure, making it useful in various analytical and pharmaceutical applications. Its molecular formula is C26H22N4O10, and it is typically a white crystalline solid with high solubility in polar solvents.

What are the main uses of 2,2',2'',2'''-[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid (CAS: 1461-15-0)?

This compound is primarily used in pharmaceutical research for its chelating properties and as a ligand in metal ion detection. It also finds applications in the development of contrast agents for medical imaging and in biochemical assays. Due to its structural complexity, it is utilized in analytical chemistry for its ability to bind specific metal ions with high affinity, aiding in trace element analysis and spectroscopy techniques.

Is 2,2',2'',2'''-[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid (CAS: 1461-15-0) safe?

This compound is generally considered safe when handled according to standard laboratory protocols. However, it should be treated with care due to its potential for causing skin and eye irritation. Safety data sheets (SDS) recommend using appropriate personal protective equipment (PPE), such as gloves and safety goggles, during handling. It is not classified as toxic under normal conditions but should be stored and used in a well-ventilated area to ensure safety.

How should 2,2',2'',2'''-[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid (CAS: 1461-15-0) be stored?

The compound should be stored in a cool, dry place away from direct light. It is best kept in a sealed, airtight container at a temperature below 25°C to maintain stability. Due to its hygroscopic nature, it should be protected from moisture and humidity. Storage in a controlled environment is essential to preserve its chemical integrity and ensure safe handling.