[4-(pyrimidin-5-yl)phenyl]methanol

• ChemBase ID: 91199
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1cncc(c1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2
• InChIKey: QPOIDCHBWLGFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrimidin-5-yl)phenyl]methanol
• IUPAC Traditional name: [4-(pyrimidin-5-yl)phenyl]methanol
• Synonyms: (4-Pyrimidin-5-ylphenyl)methanol 97%; (4-pyrimidin-5-ylphenyl)methanol

Database IDs

• CAS Number: 198084-13-8
• MDL Number: MFCD06802874
• PubChem SID: 162077903
• PubChem CID: 7162046

CALCULATED PROPERTIES

• Acid pKa: 14.963248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92958677
• LogD (pH = 7.4): 0.9296107
• Log P: 0.929611
• Molar Refractivity: 54.6744 cm^3
• Polarizability: 21.97512 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%