4-Pyridinecarboxylic acid, 5-[2-[4-[7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-5,9-disulfo-2H-naphtho[1,2-d]triazol-2-yl]-2-sulfophenyl]diazenyl]-1,2-dihydro-6-hydroxy-2-oxo-
Basic information
- CAS
89182-94-5- Standard SMILES
O=C(O)c1cc(=O)[nH]c(O)c1N=Nc1ccc(-n2nc3cc(S(=O)(=O)O)c4cc(Nc5nc(F)nc(F)c5Cl)cc(S(=O)(=O)O)c4c3n2)cc1S(=O)(=O)O- InChIKey
IOZBHRGFEPCNTO-UHFFFAOYSA-N- Molecular formula
- C26H14ClF2N9O13S3
- Average molar mass
- 830.1 g/mol
- Monoisotopic mass
- 828.9529791
Names & identifiers
- Preferred name
- 4-Pyridinecarboxylic acid, 5-[2-[4-[7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-5,9-disulfo-2H-naphtho[1,2-d]triazol-2-yl]-2-sulfophenyl]diazenyl]-1,2-dihydro-6-hydroxy-2-oxo-
- IUPAC
- 3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
Names & synonyms
DTXSID50888693RefChem:526641DTXCID9010279694-Pyridinecarboxylic acid, 5-[2-[4-[7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-5,9-disulfo-2H-naphtho[1,2-d]triazol-2-yl]-2-sulfophenyl]diazenyl]-1,2-dihydro-6-hydroxy-2-oxo-89182-94-55-[2-[4-[7-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]-5,9-Disulfo-2H-Naphtho[1,2-d]Triazol-2-Yl]-2-Sulfophenyl]Diazenyl]-1,2-Dihydro-6-Hydroxy-2-Oxo-4-Pyridinecarboxylic Acid5-[(4-{7-[(5-Chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfo-2H-naphtho[1,2-d][1,2,3]triazol-2-yl}-2-sulfophenyl)diazenyl]-6-hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid
Database identifiers
- CAS
89182-94-5- PubChem CID
- 163377
- DTXSID
DTXSID50888693
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 368 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 9
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,950
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Pyridinecarboxylic acid, 5-[2-[4-[7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-5,9-disulfo-2H-naphtho[1,2-d]triazol-2-yl]-2-sulfophenyl]diazenyl]-1,2-dihydro-6-hydroxy-2-oxo-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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