2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid

Basic Information

View in Editor

CAS Number

1611-35-4

Molecular Formula

C31H32N2O13S

Molecular Weight

672.67 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

72-76 °C

Boiling Point

895.1±65.0 °C at 760 mmHg

Flash Point

495.1±34.3 °C

Refractive Index

1.674

SMILES

View in Editor

CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)

InChIKey

ORZHVTYKPFFVMG-UHFFFAOYSA-N

LogP

1.6678399999999998

pKa

2.6, 6.4, 6.5, 10.5, 12.3(at 25℃)

Topological Polar Surface Area

239.50999999999996 Å²

Hydrogen Bond Donor/Acceptor

6 / 15

Complexity

1170

Safety Information

View Safety Information

Sensitiveness

prone to moisture absorption

Synonyms & References

English

1611-35-4
NSC324982
ORZHVTYKPFFVMG-UHFFFAOYSA-N
N,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxy methyl)glycine) S,S-dioxide
EINECS 216-553-8
NSC 324982
CS-0169096
Acetic acid, (3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-m-phenylene)methylenenitrilo))tetra-, S,S-dioxide
NSC-324982
S2VDY878QD
ACETIC ACID, ((.ALPHA.-HYDROXY-O-SULFOBENZYLIDENE)BIS((6-HYDROXY-5-METHYL-M-PHENYLENE)METHYLENENITRILO))TETRA-, .GAMMA.-SULTONE
m-Cresolphthalexon S
D88656
A810230
3,N-di-(carboxymethyl)aminomethyl]cresolsulfonephthalein
SCHEMBL41934
AKOS030228392
cresol phthalexon s
Glycine,N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
Acetic acid,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide
DTXSID1061819
MFCD00014580
Glycine,N'-[[hydroxy(2-sulfophenyl)methylene]bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, .gamma.-sultone
Glycine,N'-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide
{[5-(3-{3-[(Bis-carboxymethyl-amino)-methyl]-4-hydroxy-5-methyl-phenyl}-1,1-dioxo-1,3-dihydro-1.lambda.6-benzo[c][1,2]oxathiol-3-yl)-2-hydroxy-3-methyl-benzyl]-carboxymethyl-amino}-acetic acid
2,2',2'',2'''-((((1,1-Dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraaceticacid
2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
3,3'-Bis(N,N-di-(carboxymethyl)aminomethyl)cresolsulfonephthalein
Glycine, N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, S,S-dioxide
2,2',2'',2'''-((((1,1-Dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetic acid
Xylenol orange

MDL Number

MFCD19206099

Customs Code

29349990

FAQ

What regulatory guidelines apply to 2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4)?

2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4) falls under the regulatory guidelines of the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) for dangerous goods, and is subject to registration under REACH regulations in the European Union. It may also be regulated by the FDA and EPA in the United States for specific applications and uses.

Are there alternatives to 2,2',2'',2'''-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4) in synthesis?

Alternatives to 2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4) in synthesis include other chelating agents such as EDTA (ethylenediaminetetraacetic acid) and DTPA (diethylenetriaminepentaacetic acid), which may be used depending on the specific application and requirements.

What is the market or research trend for 2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4)?

The market trend for 2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4) is aligned with the increasing demand in pharmaceutical and biotechnology industries for effective chelating agents. Research is focusing on its applications in metal ion binding and its use in diagnostic and therapeutic agents.

How should waste containing 2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4) be handled?

Waste containing 2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 1611-35-4) should be collected and disposed of according to the waste management regulations of the jurisdiction. This may involve incineration or professional waste disposal services. Environmental protection measures should be taken to prevent contamination of soil, water, and air during waste handling and disposal.