1-phenylpyrazolidin-3-one

• ChemBase ID: 56069
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1CC(=O)NN1c1ccccc1
• Canonical SMILES: O=C1CCN(N1)c1ccccc1
• InChI: InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
• InChIKey: CMCWWLVWPDLCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpyrazolidin-3-one
• IUPAC Traditional name: 1-phenyl-3-pyrazolidinone
• Synonyms: 1-Phenylpyrazolidin-3-one; Phenidone; Phenidone; 1-Phenyl-3-pyrazolidinone; 菲尼酮; 1-苯基-3-吡唑烷酮

Database IDs

• CAS Number: 92-43-3
• EC Number: 202-155-1
• MDL Number: MFCD00003094
• Beilstein Number: 131856
• Merck Index: 147309
• PubChem SID: 24847805; 162060832; 24887405
• PubChem CID: 7090
• CHEMBL: 7660
• Chemspider ID: 6823
• Wikipedia Title: Phenidone

CALCULATED PROPERTIES

• Acid pKa: 12.233042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0571702
• LogD (pH = 7.4): 1.0571669
• Log P: 1.0571727
• Molar Refractivity: 56.0921 cm^3
• Polarizability: 17.466694 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 10 g/100 ml (hot) in ethanol; 10 g/100 ml at 100 °C in water; methanol: soluble0.1 g/mL, clear; practically insoluble in diethyl ether
• Apperance: Crystal leaflets or needles
• Melting Point: 119-121 °C; 119-121 °C(lit.); 120-123°C; 121°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: UQ8750000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-51/53; R20 R22
• Safety Statements: 61
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• Main Hazard: Harmful if swallowed
• GHS Hazard statements: H302-H411; H302-H411-H401
• GHS Precautionary statements: P273; P273-P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: rat ... Alox5(25290)

Product Information

• Purity: ≥98.0% (N); 97%
• Grade: for photographic purposes; purum
• Empirical Formula (Hill Notation): C9H10N2O

DETAILS

Sigma Aldrich - 127914

Packaging
25, 100 g in poly bottle