Basic information
- CAS
72152-49-9- Standard SMILES
O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(O)c12)c1ccc(Nc2nc(F)nc(F)c2Cl)cc1.[Na+].[Na+].[Na+]- InChIKey
DTJYROFTDDFIPE-UHFFFAOYSA-K- Molecular formula
- C27H14ClF2N6Na3O11S3
- Average molar mass
- 837.1 g/mol
- Monoisotopic mass
- 835.9232357
Names & identifiers
- Preferred name
- 2,7-Naphthalenedisulfonic acid, 5-((4-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-4-hydroxy-3-(2-(2-sulfophenyl)diazenyl)-, sodium salt (1:3)
- IUPAC
- trisodium;5-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
- English name
- 5-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulphophenyl)azo]naphthalene-2,7-disulphonic acid, sodium salt
- Molecular formula
- C27H14ClF2N6Na3O11S3
- Molecular weight
- 837.0477764
Names & synonyms
EINECS 276-403-22,7-Naphthalenedisulfonic acid, 5-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)azo]-, trisodium saltDTXSID50725192,7-Naphthalenedisulfonic acid, 5-((4-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-4-hydroxy-3-((2-sulfophenyl)azo)-, trisodium salt2,7-Naphthalenedisulfonic acid, 5-((4-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-4-hydroxy-3-(2-(2-sulfophenyl)diazenyl)-, sodium salt (1:3)2,7-Naphthalenedisulfonic acid, 5-((4-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-4-hydroxy-3-((2-sulfophenyl)azo)-, sodium salt2,7-Naphthalenedisulfonic acid, 5-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)azo]-, sodium saltTrisodium 5-((4-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-4-hydroxy-3-((2-sulphonatophenyl)azo)naphthalene-2,7-disulphonateTrisodium 5-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate
Properties
Computed structural properties
- Topological polar surface area
- 309 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 6
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,530
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2,7-Naphthalenedisulfonic acid, 5-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)azo]-, trisodium salt
Chemical: 2,7-Naphthalenedisulfonic acid, 5-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)azo]-, sodium salt
2,7-Naphthalenedisulfonic acid, 5-4-(5-chloro-2,6-difluoro-4-pyrimidinyl)aminobenzoylamino-4-hydroxy-3-(2-sulfophenyl)azo-, trisodium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - 2,7-Naphthalenedisulfonic acid, 5-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)azo]-, sodium salt: Human health tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,7-Naphthalenedisulfonic acid, 5-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]benzoyl]amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]-, sodium salt (1:3): ACTIVE
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
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Compound notes
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