2-(2,3-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 256947
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1CCNCC1)COc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCNCC1)COc1cccc(c1C)C
• InChI: InChI=1S/C14H20N2O2/c1-11-4-3-5-13(12(11)2)18-10-14(17)16-8-6-15-7-9-16/h3-5,15H,6-10H2,1-2H3
• InChIKey: CSOWRJKDITYGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)-1-(piperazin-1-yl)ethanone
• Synonyms: 1-[(2,3-dimethylphenoxy)acetyl]piperazine

Database IDs

• MDL Number: MFCD08165493
• PubChem SID: 164312857
• PubChem CID: 9156518

CALCULATED PROPERTIES

• Acid pKa: 16.562784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8499051
• LogD (pH = 7.4): 0.8641286
• Log P: 1.4248818
• Molar Refractivity: 71.0592 cm^3
• Polarizability: 27.58828 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%