Basic information
- CAS
54480-58-9- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccccc1C(=O)O- InChIKey
ISIJLUXQMTWMLC-UHFFFAOYSA-N- Molecular formula
- C17H14N4O6S
- Average molar mass
- 402.4 g/mol
- Monoisotopic mass
- 402.06340535
Names & identifiers
- Preferred name
- 2-((4,5-Dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl)azo)benzoic acid
- IUPAC
- 2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzoic acid
- English name
- 2-[[4,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl]azo]benzoic acid
- Molecular formula
- C17H14N4O6S
- Molecular weight
- 402.38
Names & synonyms
54480-58-92-((4,5-Dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl)azo)benzoic acid2-[[4,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl]azo]benzoic acidEINECS 259-180-6SCHEMBL12960453ISIJLUXQMTWMLC-UHFFFAOYSA-NDB-239640NS000884282-[3-Methyl-5-oxo-1-(4-sulfophenyl)-2-pyrazolin-4-ylazo]benzoic acidBenzoic acid, 2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-
Database identifiers
- CAS
54480-58-9- PubChem CID
- 93028
- EC Number
- 259-180-6
- Nikkaji
- J25.290E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 782
Physicochemical properties
- Density
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- pka
- -0.55 · -0.55±0.50(Predicted)
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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