7-[2-[2-[(Aminocarbonyl)amino]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid
Basic information
- CAS
76213-76-8- Standard SMILES
NC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1N=Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O- InChIKey
JGHYLRKFEBSKQG-UHFFFAOYSA-N- Molecular formula
- C20H14Cl2N8O10S3
- Average molar mass
- 693.5 g/mol
- Monoisotopic mass
- 691.9372076
Names & identifiers
- Preferred name
- 7-[2-[2-[(Aminocarbonyl)amino]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid
- IUPAC
- 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
- English name
- 7-[[2-[(aminocarbonyl)amino]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid
- Molecular formula
- C20H14Cl2N8O10S3
- Molecular weight
- 693.47
Names & synonyms
76213-76-87-(2-(2-((Aminocarbonyl)amino)-4-((4,6-dichloro-1,3,5-triazin-2-yl)amino)phenyl)diazenyl)-1,3,6-naphthalenetrisulfonic acid7-[2-[2-[(Aminocarbonyl)amino]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acidRefChem:310067EINECS 278-390-97-((2-((Aminocarbonyl)amino)-4-((4,6-dichloro-1,3,5-triazin-2-yl)amino)phenyl)azo)naphthalene-1,3,6-trisulphonic acidSCHEMBL9270771SCHEMBL9740928DTXSID80866626JGHYLRKFEBSKQG-UHFFFAOYSA-NNS000589637-({2-(Carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl}diazenyl)naphthalene-1,3,6-trisulfonic acid
Show more names
C.I.Reactiv Orange 867-[4-[(4,6-Dichloro-1,3,5-triazine-2-yl)amino]-2-(aminocarbonylamino)phenylazo]naphthalene-1,3,6-trisulfonic acid3-[4-[(4,6-Dichloro-1,3,5-triazine-2-yl)amino]-2-(aminocarbonylamino)phenylazo]naphthalene-2,5,7-trissulfonic acid7-[[2-[(Aminocarbonyl)amino]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-1,3,6-naphthalenetrisulfonic acid
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 319 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,360
Physicochemical properties
- Density
- 2.05 · 2.05±0.1 g/cm3(Predicted)
- pka
- -1.1 · -1.10±0.40(Predicted)
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 InformationChemical: 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-
Other Safety InformationIMAP assessments - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-: Human health tier I assessment
Related reactions
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Compound notes
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