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
[CAS# 68413-53-6]

Identification

• 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
• Synonyms: 1-Amino-4-[[2-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-4-Methyl-6-Sulfo-Phenyl]Amino]-9,10-Dioxo-Anthracene-2-Sulfonic Acid; 1-Amino-4-[[2-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-4-Methyl-6-Sulfophenyl]Amino]-9,10-Dioxo-2-Anthracenesulfonic Acid; 1-Amino-4-[[2-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-4-Methyl-6-Sulfo-Phenyl]Amino]-9,10-Diketo-Anthracene-2-Sulfonic Acid
• Molecular Formula: C₂₆H₁₈ClF₂N₅O₈S₂
• Molecular Weight: 666.03
• CAS Registry Number: 68413-53-6
• EINECS: 270-225-9
• SMILES: C1=C(C=C(C(=C1CNC2=C(Cl)C(=NC(=N2)F)F)NC5=C4C(=O)C3=C(C=CC=C3)C(C4=C(C(=C5)[S](=O)(=O)O)N)=O)[S](=O)(=O)O)C
• InChI: 1S/C26H18ClF2N5O8S2/c1-10-6-11(9-31-25-19(27)24(28)33-26(29)34-25)21(16(7-10)44(40,41)42)32-14-8-15(43(37,38)39)20(30)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,32H,9,30H2,1H3,(H,31,33,34)(H,37,38,39)(H,40,41,42)
• InChIKey: JMKBMSGQZSPJOC-UHFFFAOYSA-N

Properties

• Density: 1.77g/cm³ (Cal.)