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89-36-1

89-36-1 Structure

89-36-1 Structure
IdentificationMore
[Name]

3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one
[CAS]

89-36-1
[Synonyms]

1-(4'-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE
1-(4-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE
1-(4-SULPHOPHENYL)-3-METHYL-5-PYRAZOLONE
1-(P-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE
3-METHYL-1-(4-SULFOPHENYL)-2-PYRAZOLIN-5-ONE
3-METHYL-1-(4'-SULFOPHENYL)-5-PYRAZOLONE
3-METHYL-1-(P-SULFOPHENYL)-2-PYRAZOLIN-5-ONE
3-METHYL-1-P-SULFOPHENYL-5-PYRAZOLONE
3-METHYL-1-(SULFOPHENYL)-2-PYRAZOLIN-5-ON
4-(3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZENESULFONIC ACID
4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-benzenesulfonic acid
4-PYRAZOLIC ACID
METHYLPHENYLPYRAZOLONE-4-SULFONIC ACID
P-(3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZENESULFONIC ACID
PHENYLMETHYLPYRAZOLE-4-ACID
P-SULFOMETHYL PHENYL PYRAZOLONE
PYRAZOLINE G
PYRAZOLONE G
1-(4-Sulfonphenyl)-3-methyl-5-pyrazolone
3-Methyl-1-(4-sulfonphenyl)-5-pyrazolone
[EINECS(EC#)]

201-901-3
[Molecular Formula]

C10H10N2O4S
[MDL Number]

MFCD00020756
[Molecular Weight]

254.26
[MOL File]

89-36-1.mol
Chemical PropertiesBack Directory
[Appearance]

BEIGE POWDER
[Melting point ]

>252 °C (dec.) (lit.)
[density ]

1.4456 (rough estimate)
[vapor pressure ]

0.001Pa at 20℃
[refractive index ]

1.5650 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Powder
[pka]

pKa 4.90 (H2O t = 37 I = 0.15) (Uncertain)
[color ]

White to Orange to Green
[Water Solubility ]

5 g/L (20 ºC)
[BRN ]

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)
[InChIKey]

CWJQQASJVVAXKL-UHFFFAOYSA-N
[SMILES]

C1(S(O)(=O)=O)=CC=C(N2C(=O)CC(C)=N2)C=C1
[LogP]

-2.04 at 23℃ and pH7
[CAS DataBase Reference]

89-36-1(CAS DataBase Reference)
[EPA Substance Registry System]

89-36-1(EPA Substance)
Questions And AnswerBack Directory
[Uses]

3-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.
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)
GHS05
[Signal word ]

Danger
[Hazard statements ]

H314
[Precautionary statements ]

P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
[Hazard Codes ]

C
[Risk Statements ]

R34:Causes burns.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 1759 8/PG 2
[WGK Germany ]

1
[TSCA ]

TSCA listed
[REACH Registrations]

Active
[HazardClass ]

8
[PackingGroup ]

II
[HS Code ]

29331990
[Storage Class]

8A - Combustible corrosive hazardous materials
[Hazard Classifications]

Skin Corr. 1B
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one(89-36-1).msds
Hazard InformationBack Directory
[Chemical Properties]

BEIGE POWDER
[Definition]

ChEBI: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative.
Spectrum DetailBack Directory
[Spectrum Detail]

3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one(89-36-1)MS
3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one(89-36-1)1HNMR
3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one(89-36-1)13CNMR
3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one(89-36-1)IR1
3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one(89-36-1)IR2
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

89-36-1(sigmaaldrich)
[TCI AMERICA]

3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one,>97.0%(T)(89-36-1)
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