{4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl}methanol

• ChemBase ID: 44333
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(Cc2ccccc2)CCN(CC1)CCOc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)OCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c23-17-19-6-8-20(9-7-19)24-15-14-21-10-12-22(13-11-21)16-18-4-2-1-3-5-18/h1-9,23H,10-17H2
• InChIKey: QSWSENUTGPBKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl}methanol
• IUPAC Traditional name: {4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl}methanol
• Synonyms: {4-[2-(4-Benzylpiperazino)ethoxy]phenyl}methanol

Database IDs

• CAS Number: 937604-12-1
• MDL Number: MFCD09027154
• PubChem SID: 162049096
• PubChem CID: 18526261

CALCULATED PROPERTIES

• Acid pKa: 15.021047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03223621
• LogD (pH = 7.4): 1.7420503
• Log P: 2.638462
• Molar Refractivity: 98.0189 cm^3
• Polarizability: 38.290558 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%