[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methanol

• ChemBase ID: 261167
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: N1(c2c(cc(cc2)CO)F)CCN(CC1)C
• Canonical SMILES: OCc1ccc(c(c1)F)N1CCN(CC1)C
• InChI: InChI=1S/C12H17FN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8,16H,4-7,9H2,1H3
• InChIKey: ZASYEYNRJJRDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methanol
• IUPAC Traditional name: [3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methanol
• Synonyms: [3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methanol

Database IDs

• MDL Number: MFCD10694852
• PubChem SID: 164317077
• PubChem CID: 43121028

CALCULATED PROPERTIES

• Acid pKa: 14.984498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39809275
• LogD (pH = 7.4): 1.0913725
• Log P: 1.3037615
• Molar Refractivity: 63.569 cm^3
• Polarizability: 23.59185 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%