1,2-Diphenyl-4-(2-(phenylthio)ethyl)-3,5-pyrazolidinedione

HCID 77327

Notes Reactions

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Basic information

CAS: 3736-92-3
Standard SMILES: O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: PLGXGMUJUXKCDD-UHFFFAOYSA-N
Molecular formula: C23H20N2O2S
Average molar mass: 388.5 g/mol
Monoisotopic mass: 388.12454888

Overview

Sulfinpyrazone sulfide is an aryl sulfide.

Names & identifiers

Preferred name: 1,2-Diphenyl-4-(2-(phenylthio)ethyl)-3,5-pyrazolidinedione
IUPAC: 1,2-diphenyl-4-(2-phenylsulfanylethyl)pyrazolidine-3,5-dione
English name: 1,2-diphenyl-4-(2-phenylthioethyl)pyrazolidine-3,5-dione
Molecular formula: C23H20N2O2S
Molecular weight: 388.48

Names & synonyms

3736-92-3G 25671GP 256713,5-Pyrazolidinedione, 1,2-diphenyl-4-(2-(phenylthio)ethyl)-3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylthio)ethyl]-DTXSID901908081,2-diphenyl-4-(2-(phenylthio)ethyl)-3,5-pyrazolidinedione1,2-diphenyl-4-[2-(phenylthio)ethyl]-3,5-pyrazolidinedioneRefChem:142017DTXCID901132991,2-Diphenyl-4-(2-(phenylthio)ethyl)pyrazolidine-3,5-dione1,2-Diphenyl-4-(2-phenylthioethyl)pyrazolidine-3,5-dione

Show more names

Sulfinpyrazone EP Impurity B1,2-Diphenyl-4-[2-(phenylsulfanyl)-1,2-DIPHENYL-4-(2-PHENYLTHIOETHYL)PYRAZOLIDIN-3,5-DIONE1,2-di(phenyl)-4-[2-(phenylthio)ethyl]pyrazolidine-3,5-quinone1,2-di(phenyl)-4-(2-phenylsulfanylethyl)pyrazolidine-3,5-dione

1,2-diphenyl-4-(2-phenylsulfanylethyl)pyrazolidine-3,5-dione1,2-DIPHENYL-4-(2-PHENYLTHIOETHYL)-3,5-PYRAZOLIDINEDIONEBH57G6G6BNG-256711,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dionesulfinpyrazone sulfideEINECS 223-109-7BRN 0344102

Database identifiers

CAS: 3736-92-3
PubChem CID: 77327
DTXSID: DTXSID90190808
ChEBI: CHEBI:143292
UNII: BH57G6G6BN
EC Number: 223-109-7
Nikkaji: J53.899J

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 65.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 501

Physicochemical properties

Melting point: 111.5 °C · 111.5°C
Boiling point: 237.7 °C · 237.7°C (rough estimate)
Density: 1.1587 · 1.1587 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
pka: 3.45 · 3.45±0.10(Predicted)
Water Solubility: 1.6 g/L · 1.6g/L(temperature not stated)
FDA UNII: 57 G6G6BN · BH57G6G6BN
Signal word: Warning
Hazard statements: 410 · H410-H302
Precautionary statements: 273 · P273-P391-P501-P264-P270-P301+P312-P330-P501
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 02-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23712

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Hazard statements: H410-H302
REACH Registrations: Active
Precautionary statements: P273-P391-P501-P264-P270-P301+P312-P330-P501

Chemistry & industry

Pharmacology

Metabolism/MetabolitesSulfinpyrazone_sulfide has known human metabolites that include 4-[2-(4-Hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione, 4-Hydroxysulfinpyrazone, and Sulfinpyrazone.

Tissue LocationsKidney

Cellular LocationsCytoplasm