{3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanol

• ChemBase ID: 262661
• Molecular Formular: C15H17FN4O
• Molecular Mass: 288.3200832
• Monoisotopic Mass: 288.1386394
• SMILES: c1(N2CCN(c3c(cc(cc3)CO)F)CC2)ncccn1
• Canonical SMILES: OCc1ccc(c(c1)F)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H17FN4O/c16-13-10-12(11-21)2-3-14(13)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10,21H,6-9,11H2
• InChIKey: CQQDGQPDMFMKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanol
• IUPAC Traditional name: {3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanol
• Synonyms: {3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanol

Database IDs

• MDL Number: MFCD12913218
• PubChem SID: 164318571
• PubChem CID: 28945688

CALCULATED PROPERTIES

• Acid pKa: 14.984486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9480375
• LogD (pH = 7.4): 1.9501306
• Log P: 1.9501573
• Molar Refractivity: 80.6778 cm^3
• Polarizability: 29.194525 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.153

Product Information

• Purity: 95%