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

• ChemBase ID: 66433
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: C(O)c1c(cccc1)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OCc1ccccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O/c21-15-17-8-4-5-9-18(17)20-12-10-19(11-13-20)14-16-6-2-1-3-7-16/h1-9,21H,10-15H2
• InChIKey: XMNZIYACKKYLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-benzylpiperazin-1-yl)phenyl]methanol
• IUPAC Traditional name: [2-(4-benzylpiperazin-1-yl)phenyl]methanol
• Synonyms: [2-(4-Benzylpiperazin-1-yl)phenyl]methanol

Database IDs

• CAS Number: 261178-24-9
• MDL Number: MFCD01764934
• PubChem SID: 162032171
• PubChem CID: 2741998

CALCULATED PROPERTIES

• Acid pKa: 14.9666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37851065
• LogD (pH = 7.4): 2.1467297
• Log P: 2.8855326
• Molar Refractivity: 87.9652 cm^3
• Polarizability: 33.554626 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%