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Benzenesulfonic acid, 2,5-dichloro-4-(4-(2-(5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:2)

HCID 166284
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Basic information

CAS
72379-41-0
Standard SMILES
CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1N=Nc1cc(Nc2nc(F)nc(F)c2Cl)ccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey
HQDXRVBGELSFMO-UHFFFAOYSA-L
Molecular formula
C20H10Cl3F2N7Na2O7S2
Average molar mass
714.8 g/mol
Monoisotopic mass
712.891216

Names & identifiers

Preferred name
Benzenesulfonic acid, 2,5-dichloro-4-(4-(2-(5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:2)
IUPAC
disodium;2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
English name
disodium 2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoro-4-pyrimidyl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate
Molecular formula
C20H13Cl3F2N7NaO7S2
Molecular weight
694.82

Names & synonyms

72379-41-0EINECS 276-618-1DTXSID70890218Benzenesulfonic acid, 2,5-dichloro-4-(4-((5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, disodium saltBenzenesulfonic acid, 2,5-dichloro-4-(4-(2-(5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:2)Benzenesulfonic acid, 2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, disodium saltBenzenesulfonic acid, 2,5-dichloro-4-[4-[2-[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:2)RefChem:117812DTXCID301079148HQDXRVBGELSFMO-UHFFFAOYSA-LNS00126356Disodium 2,5-dichloro-4-(4-((5-((5-chloro-2,6-difluoro-4-pyrimidyl)amino)-2-sulphonatophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonate
Show more names
2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonatedisodium 2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoro-4-pyrimidyl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate2,5-Dichloro-4-[[4-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-(sodiosulfo)phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-1-yl]benzenesulfonic acid sodium salt
Disodium 2,5-dichloro-4-[4-({5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl}diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonateDisodium 2,5-Dichloro-4-[4-[5-[(5-Chloro-2,6-Difluoropyrimidin-4-Yl)Amino]-2-Sulfonatophenyl]Diazenyl-3-Methyl-5-Oxo-4H-Pyrazol-1-Yl]Benzenesulfonate

Database identifiers

CAS
72379-41-0
PubChem CID
166284
DTXSID
DTXSID70890218
EC Number
276-618-1
Nikkaji
J299.100D

Properties

Computed structural properties

Topological polar surface area
226 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
15
Rotatable bonds
5
Heavy atoms
43
Formal charge
0
Complexity
1,250

Physicochemical properties

EPA Substance Registry System
2 · Benzenesulfonic acid, 2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, disodium salt (72379-41-0)
TSCA
TSCA listed

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

Regulatory InformationChemical: Benzenesulfonic acid, 2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, disodium salt
Other Safety InformationIMAP assessments - Benzenesulfonic acid, 2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, disodium salt: Human health tier I assessment

Safety data

tsca
TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 2,5-dichloro-4-[4-[2-[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:2): INACTIVE

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Compound notes

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