1-[2-(4-methylpiperazin-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 278680
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(c2c(C(O)C)cccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccccc1C(O)C
• InChI: InChI=1S/C13H20N2O/c1-11(16)12-5-3-4-6-13(12)15-9-7-14(2)8-10-15/h3-6,11,16H,7-10H2,1-2H3
• InChIKey: JTKYBOZDZPRTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methylpiperazin-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[2-(4-methylpiperazin-1-yl)phenyl]ethanol
• Synonyms: 1-[2-(4-methylpiperazin-1-yl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD12187285
• PubChem SID: 164334590
• PubChem CID: 43510132

CALCULATED PROPERTIES

• Acid pKa: 14.761456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6608824
• LogD (pH = 7.4): 1.0603715
• Log P: 1.5776345
• Molar Refractivity: 67.7714 cm^3
• Polarizability: 25.777437 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%