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

• ChemBase ID: 91198
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1cncc(c1)c1cc(ccc1)CO
• Canonical SMILES: OCc1cccc(c1)c1cncnc1
• InChI: InChI=1S/C11H10N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2
• InChIKey: PUCNXFUXTNDXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrimidin-5-yl)phenyl]methanol
• IUPAC Traditional name: [3-(pyrimidin-5-yl)phenyl]methanol
• Synonyms: (3-pyrimidin-5-ylphenyl)methanol; (3-Pyrimidin-5-ylphenyl)methanol 97%

Database IDs

• CAS Number: 852180-75-7
• MDL Number: MFCD06802882
• PubChem SID: 162077902
• PubChem CID: 7162050

CALCULATED PROPERTIES

• Acid pKa: 14.9346695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92958695
• LogD (pH = 7.4): 0.9296107
• Log P: 0.929611
• Molar Refractivity: 54.6744 cm^3
• Polarizability: 21.975468 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-65.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%