Basic information
- CAS
72243-89-1- Standard SMILES
COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1CN(C)c1nc(F)nc(F)c1Cl.[Na+].[Na+]- InChIKey
FSVQGFGIZGYRLT-UHFFFAOYSA-L- Molecular formula
- C27H18ClF2N5Na2O9S2
- Average molar mass
- 740 g/mol
- Monoisotopic mass
- 738.9997921
Names & identifiers
- Preferred name
- 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino]methyl]-4-methoxysulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
- IUPAC
- disodium;1-amino-4-[3-[[(5-chloro-2,6-difluoropyrimidin-4-yl)-methylamino]methyl]-4-methoxy-2-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
- English name
- disodium 1-amino-4-[[3-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino]methyl]-4-methoxysulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
- Molecular formula
- C27H18ClF2N5Na2O9S2
- Molecular weight
- 740.0192664
Names & synonyms
DTXSID808902092-Anthracenesulfonic acid, 1-amino-4-((3-(((5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino)methyl)-4-methoxysulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, disodium salt2-Anthracenesulfonic acid, 1-amino-4-((3-(((5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino)methyl)-4-methoxysulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino]methyl]-4-methoxysulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino]methyl]-4-methoxysulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)RefChem:465301DTXCID80107913172243-89-1EINECS 276-515-1FSVQGFGIZGYRLT-UHFFFAOYSA-LNS00061987Disodium 1-amino-4-((3-(((5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino)methyl)-4-methoxysulphonatophenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
Properties
Computed structural properties
- Topological polar surface area
- 242 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 6
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,350
Physicochemical properties
- EPA Substance Registry System
- 2 · 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino]methyl]-4-methoxysulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt (72243-89-1)
- 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: 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino]methyl]-4-methoxysulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino]methyl]-4-methoxysulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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