Basic information
- CAS
72829-28-8- Standard SMILES
Cc1cc(S(=O)(=O)[O-])c(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(F)nc(F)c4Cl)ccc3c2O)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]- InChIKey
BEHMXDLGOLJPEM-UHFFFAOYSA-K- Molecular formula
- C21H11ClF2N5Na3O10S3
- Average molar mass
- 732 g/mol
- Monoisotopic mass
- 730.9017719
Names & identifiers
- Preferred name
- 1,4-Benzenedisulfonic acid, 2-(2-(6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-5-methyl-, sodium salt (1:3)
- IUPAC
- trisodium;2-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonate
Names & synonyms
EINECS 276-915-672829-28-8DTXSID108902971,4-Benzenedisulfonic acid, 2-((6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-5-methyl-, trisodium salt1,4-Benzenedisulfonic acid, 2-(2-(6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-5-methyl-, sodium salt (1:3)1,4-Benzenedisulfonic acid, 2-[[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-5-methyl-, trisodium salt1,4-Benzenedisulfonic acid, 2-[2-[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-5-methyl-, sodium salt (1:3)RefChem:73098DTXCID001079232VEHJWMRWRYRNSI-JOURZYLGSA-KTrisodium 2-((6-((5-chloro-2,6-difluoropyrimidin-4-yl)amino)-1-hydroxy-3-sulphonato-2-naphthyl)azo)toluene-2,5-disulphonateTrisodium 2-({6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonatonaphthalen-2-yl}diazenyl)-5-methylbenzene-1,4-disulfonate
Database identifiers
- CAS
72829-28-8- PubChem CID
- 175202
- DTXSID
DTXSID10890297- EC Number
- 276-915-6
Properties
Computed structural properties
- Topological polar surface area
- 280 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 4
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,290
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Benzenedisulfonic acid, 2-[2-[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-5-methyl-, sodium salt (1:3): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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