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Substance Name: 2,7-Naphthalenedisulfonic acid, 5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-4-hydroxy-3-(2-(4-methyl-2-sulfophenyl)diazenyl)-, sodium salt (1:?)
RN: 83400-18-4
InChIKey: HMNAHJKUGGTTLV-IAXIIBAVSA-K

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C22-H17-Cl-F-N5-O10-S3.x-Na

Molecular Weight

  • 727.997
 
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Names and Synonyms

Synonym

  • EINECS 280-434-7

Systematic Names

  • 2,7-Naphthalenedisulfonic acid, 5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-4-hydroxy-3-((4-methyl-2-sulfophenyl)azo)-, sodium salt
  • 2,7-Naphthalenedisulfonic acid, 5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-4-hydroxy-3-(2-(4-methyl-2-sulfophenyl)diazenyl)-, sodium salt (1:?)
  • 5-((5-Chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-4-hydroxy-3-((4-methyl-2-sulphophenyl)azo)naphthalene-2,7-disulphonic acid, sodium salt

Registry Numbers

CAS Registry Number

  • 83400-18-4

System Generated Number

  • 0083400184

Molecular Formulas

Molecular Formula

  • C22-H17-Cl-F-N5-O10-S3.x-Na

Molecular Formula Fragments

  • C22-H17-Cl-F-N5-O10-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C22H17ClFN5O10S3.3Na/c1-9-3-4-13(15(5-9)41(34,35)36)28-29-19-16(42(37,38)39)7-11-6-12(40(31,32)33)8-14(17(11)20(19)30)26-21-18(23)10(2)25-22(24)27-21;;;/h3-8,30H,1-2H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b29-28+;;;

InChIKey

HMNAHJKUGGTTLV-IAXIIBAVSA-K

Smiles

[Na+].[Na+].[Na+].c1c(c(c(c2c(cc(cc12)S(=O)(=O)[O-])Nc1nc(nc(c1Cl)C)F)O)\N=N\c1c(cc(cc1)C)S(=O)(=O)[O-])S(=O)(=O)[O-]