2-(4-phenylpiperazin-1-yl)ethan-1-ol

• ChemBase ID: 284600
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(CCN(CC1)CCO)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H18N2O/c15-11-10-13-6-8-14(9-7-13)12-4-2-1-3-5-12/h1-5,15H,6-11H2
• InChIKey: GTMIXYICYSFTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-phenylpiperazin-1-yl)ethanol
• Synonyms: 2-(4-phenylpiperazin-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD01756274
• PubChem SID: 180670131
• PubChem CID: 96699

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.014454
• LogD (pH = 7.4): 0.71044046
• Log P: 1.2383072
• Molar Refractivity: 62.829 cm^3
• Polarizability: 23.939697 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.584

Product Information

• Purity: 95%