1-[4-(4-methylpiperazin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 42007
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(c2ccc(C(=O)C)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H18N2O/c1-11(16)12-3-5-13(6-4-12)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3
• InChIKey: IRIZGAMYKHTLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylpiperazin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methylpiperazin-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(4-Methylpiperazino)phenyl]-1-ethanone

Database IDs

• CAS Number: 26586-55-0
• MDL Number: MFCD00023297
• PubChem SID: 162046770
• PubChem CID: 33551

CALCULATED PROPERTIES

• Acid pKa: 16.563435
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09097636
• LogD (pH = 7.4): 1.3192892
• Log P: 1.4860568
• Molar Refractivity: 66.9395 cm^3
• Polarizability: 25.211641 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 102 °C; 99-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%