2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-
Completing data — refresh the page later to see the latest
Basic information
- CAS
68413-53-6- Standard SMILES
Cc1cc(CNc2nc(F)nc(F)c2Cl)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1- InChIKey
JMKBMSGQZSPJOC-UHFFFAOYSA-N- Molecular formula
- C26H18ClF2N5O8S2
- Average molar mass
- 666 g/mol
- Monoisotopic mass
- 665.0253389
Names & identifiers
- Preferred name
- 2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-
- IUPAC
- 1-amino-4-[2-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
- English name
- 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulphophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
- Molecular formula
- C26H18ClF2N5O8S2
- Molecular weight
- 666.03
Names & synonyms
EINECS 270-225-968413-53-62-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-1-Amino-4-((2-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-4-methyl-6-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid2-Anthracenesulfonic acid, 1-amino-4-((2-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-4-methyl-6-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-1-Amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acidRefChem:4652601-Amino-4-((2-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-4-methyl-6-sulphophenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acidMZ45DX4WGKDTXSID8071514JMKBMSGQZSPJOC-UHFFFAOYSA-NNS00091067
Show more names
1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,2-Anthracenesulfonic acid
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,320
Physicochemical properties
- EPA Substance Registry System
- 2 · 2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo- (68413-53-6)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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