1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase ID: 143858
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: Cc1cc(cc(c1)N1CCNCC1=O)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCNCC1=O
• InChI: InChI=1S/C12H16N2O/c1-9-5-10(2)7-11(6-9)14-4-3-13-8-12(14)15/h5-7,13H,3-4,8H2,1-2H3
• InChIKey: MVWABUWWMXFSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)piperazin-2-one
• Synonyms: 1-(3,5-Dimethylphenyl)piperazin-2-one; 1-(3,5-dimethylphenyl)piperazin-2-one; 1-(3,5-DIMETHYL-PHENYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 880361-76-2
• MDL Number: MFCD05864578
• PubChem SID: 162238075
• PubChem CID: 40428303

CALCULATED PROPERTIES

• Acid pKa: 17.62688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20505916
• LogD (pH = 7.4): 1.3578316
• Log P: 1.4387907
• Molar Refractivity: 60.2846 cm^3
• Polarizability: 23.21688 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H16N2O

DETAILS

Sigma Aldrich - CBR00572

Other Notes
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