5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-1-Sulpho-2-Naphthyl]Azo]-4-Hydroxynaphthalene-2,7-Disulphonic Acid
[CAS# 68413-52-5]

Identification

• Name: 5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-1-Sulpho-2-Naphthyl]Azo]-4-Hydroxynaphthalene-2,7-Disulphonic Acid
• Synonyms: (3E)-5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-1-Sulfo-2-Naphthyl]Hydrazono]-4-Oxo-Naphthalene-2,7-Disulfonic Acid; (3E)-3-[[5-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-1-Sulfo-2-Naphthyl]Hydrazono]-4-Oxo-5-[(Oxo-Phenylmethyl)Amino]Naphthalene-2,7-Disulfonic Acid; (3E)-5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-1-Sulfo-2-Naphthyl]Hydrazono]-4-Keto-Naphthalene-2,7-Disulfonic Acid
• Molecular Formula: C₃₂H₂₁ClF₂N₆O₁₁S₃
• Molecular Weight: 835.18
• CAS Registry Number: 68413-52-5
• EINECS: 270-224-3
• SMILES: C1=CC(=C([S](O)(=O)=O)C2=CC=CC(=C12)CNC3=C(Cl)C(=NC(=N3)F)F)N\N=C6\C(=CC4=C(C(=CC(=C4)[S](O)(=O)=O)NC(=O)C5=CC=CC=C5)C6=O)[S](O)(=O)=O
• InChI: 1S/C32H21ClF2N6O11S3/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-20-19(16)9-10-21(28(20)55(50,51)52)40-41-26-23(54(47,48)49)12-17-11-18(53(44,45)46)13-22(24(17)27(26)42)37-31(43)15-5-2-1-3-6-15/h1-13,40H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b41-26-
• InChIKey: ZDJPCCFBOPREGJ-ZLMSITSKSA-N

Properties

• Density: 1.795g/cm³ (Cal.)