Basic information
- CAS
89-36-1- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1- InChIKey
CWJQQASJVVAXKL-UHFFFAOYSA-N- Molecular formula
- C10H10N2O4S
- Average molar mass
- 254.26 g/mol
- Monoisotopic mass
- 254.03612798
Overview
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative.
Names & identifiers
- Preferred name
- 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid
- IUPAC
- 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
- English name
- 3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one
- Molecular formula
- C10H10N2O4S
- Molecular weight
- 254.26
Names & synonyms
4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acidRefChem:51334289-36-14-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-onePyrazoline G4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acidDTXSID00449994-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidMFCD00020756NSC 26429Benzenesulfonic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
Show more names
Pyrazolic acidPSMPSPMPPYRAZOLONE G4-PYRAZOLIC ACID4-acid pyrazolonep-Sulfopyrazolonep-SMP (1 : 4 SPMP)p-Sulfamoylpyrazolone
3-Methyl-1-(sulfophenyl)-2-pyrazolin-5-on1-(4-sulphophenyl) 3-methyl-2-pyrazolin-5-one4-(3-methyl-5-oxo-2-pyrazolinyl)benzenesulfonic acid4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulonic acidNSC4752SCHEMBL2223232DTXCID8024999CHEBI:192663
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 443
Experimental & physicochemical properties
Collision Cross Section162.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0044999]
Physicochemical properties
- Melting point
- 252 °C · >252 °C (dec.) (lit.)
- Density
- 1.4456 · 1.4456 (rough estimate)
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- refractive index
- 1.565 · 1.5650 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.9 · pKa 4.90 (H2O t = 37 I = 0.15) (Uncertain)
- form
- Powder
- color
- White to Orange to Green
- Water Solubility
- 5 g/L · 5 g/L (20 ºC)
- BRN
- 619424 · 619424
- InChI
- InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
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
This chemical does not meet GHS hazard criteria for 12.1% (7 of 58) of reports.
Danger
H314 (75.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid (EC: 201-901-3)
Hazard Classes and CategoriesSkin Corr. 1B (75.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1759 8/PG 2
- hs_code
- 29331990
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
Chemistry & industry
Applications
Uses3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one acts as a reagent for the identification of sulfonic acids as efficient ecto-5'-nucleotidase inhibitors. Ecto-5'-nucleotidase inhibition is thought to provide an attractive approach to cancer therapy.
Uses1-(4-Sulfophenyl)-3-methyl-5-pyrazolone (4-(3-methyl-5-oxo-2-pyrazolin-1-yl) benzoic acid) was used for pre-column derivatization of carbohydrates. It was also used as derivatization reagent in determination of oligosides, mannose and galactose obtained by degradation of galactomannans.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…