3,4-bis[(2-hydroxyethyl)sulfanyl]-1-(4-phenylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 153154
• Molecular Formular: C20H19NO4S2
• Molecular Mass: 401.49916
• Monoisotopic Mass: 401.07555009
• SMILES: c1ccc(cc1)c1ccc(cc1)N1C(=O)C(=C(C1=O)SCCO)SCCO
• Canonical SMILES: OCCSC1=C(SCCO)C(=O)N(C1=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H19NO4S2/c22-10-12-26-17-18(27-13-11-23)20(25)21(19(17)24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,22-23H,10-13H2
• InChIKey: RFZCIUONZTUZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis[(2-hydroxyethyl)sulfanyl]-1-(4-phenylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-bis[(2-hydroxyethyl)sulfanyl]-1-(4-phenylphenyl)pyrrole-2,5-dione
• Synonyms: PM-20; 1-[1,1′-biphenyl]-4-yl-3,4-bis[(2-hydroxyethyl)thio]-1H-Pyrrole-2,5-dione

Database IDs

• CAS Number: 863886-38-8
• MDL Number: MFCD11045302
• PubChem SID: 162247294
• PubChem CID: 11200445

CALCULATED PROPERTIES

• Acid pKa: 15.13354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7571127
• LogD (pH = 7.4): 1.7571138
• Log P: 1.7571138
• Molar Refractivity: 111.6437 cm^3
• Polarizability: 43.71174 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: yellow solid

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥96% (HPLC)
• Empirical Formula (Hill Notation): C20H19NO4S2

DETAILS

Sigma Aldrich - P0105

Biochem/physiol Actions
PM-20 is a Cdc25A phosphatase inhibitor.
Caution
air sensitive