1-{4-[4-(hydroxymethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 286237
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)C)CCN(c2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H18N2O2/c1-11(17)14-6-8-15(9-7-14)13-4-2-12(10-16)3-5-13/h2-5,16H,6-10H2,1H3
• InChIKey: DCRLFTXMPHKOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(hydroxymethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(hydroxymethyl)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[4-(hydroxymethyl)phenyl]piperazin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD11190273
• PubChem SID: 180671768
• PubChem CID: 28945725

CALCULATED PROPERTIES

• Acid pKa: 15.143559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38570657
• LogD (pH = 7.4): 0.38792545
• Log P: 0.38795382
• Molar Refractivity: 67.6238 cm^3
• Polarizability: 25.45332 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.141

Product Information

• Purity: 95%