4-methyl-1-phenylpyrazolidin-3-one

• ChemBase ID: 67642
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(NC(=O)C(C1)C)c1ccccc1
• Canonical SMILES: CC1CN(NC1=O)c1ccccc1
• InChI: InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)
• InChIKey: ZZEYCGJAYIHIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-phenylpyrazolidin-3-one
• IUPAC Traditional name: 4-methyl-1-phenylpyrazolidin-3-one
• Synonyms: 1-Phenyl-4-methyl-3-pyrazolidone; 4-Methyl-1-phenylpyrazolidin-3-one 99%

Database IDs

• CAS Number: 2654-57-1
• MDL Number: MFCD00044800
• PubChem SID: 162033377
• PubChem CID: 98282

CALCULATED PROPERTIES

• Acid pKa: 12.2132015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6001554
• LogD (pH = 7.4): 1.600153
• Log P: 1.6001589
• Molar Refractivity: 60.6666 cm^3
• Polarizability: 19.307207 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%