Basic information
- CAS
119-74-4- Standard SMILES
CC1=NN(c2ccc(C=Cc3ccc(N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(=O)C1- InChIKey
OQZZKKAUSICVQC-UHFFFAOYSA-N- Molecular formula
- C18H17N3O7S2
- Average molar mass
- 451.5 g/mol
- Monoisotopic mass
- 451.05079224
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-
- IUPAC
- 5-amino-2-[2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
- English name
- 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulphophenyl]vinyl]benzenesulphonic acid
- Molecular formula
- C18H17N3O7S2
- Molecular weight
- 451.48
Names & synonyms
Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-SCHEMBL6947889DTXSID1059494OQZZKKAUSICVQC-UHFFFAOYSA-N2-[2-(4-Amino-2-sulfophenyl)ethen-1-yl]-5-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid1-(4'-Amino-2,2'-disulfostilben-4-yl)-3-methyl-5(4H)-pyrazolone4-Amino-4'-(3-methyl-5-oxo-2-pyrazolin-1-yl)-2,2'-stilbenedisulfonic acid5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulphophenyl]vinyl]benzenesulphonic acid5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-Benzenesulfonic acid 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-benzenesulfonic aci yl)-2-sulfophenyl]ethenyl]- Benzenesulfonic acid,5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-
Database identifiers
- CAS
119-74-4- PubChem CID
- 67072
- DTXSID
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 934
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Density
- 1.61 · 1.610±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.788 · -0.788±0.50(predicted)
- EPA Substance Registry System
- 5 · Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]- (119-74-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-: INACTIVE
Suppliers1 total
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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