[3-(pyrimidin-2-yl)phenyl]methanol

• ChemBase ID: 101378
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(c2cc(CO)ccc2)ncccn1
• Canonical SMILES: OCc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C11H10N2O/c14-8-9-3-1-4-10(7-9)11-12-5-2-6-13-11/h1-7,14H,8H2
• InChIKey: WMNXGJMCXOLBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrimidin-2-yl)phenyl]methanol
• IUPAC Traditional name: [3-(pyrimidin-2-yl)phenyl]methanol
• Synonyms: (3-pyrimidin-2-ylphenyl)methanol

Database IDs

• CAS Number: 892502-12-4
• MDL Number: MFCD09064977
• PubChem SID: 162087930
• PubChem CID: 24229565

CALCULATED PROPERTIES

• Acid pKa: 14.848159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6371543
• LogD (pH = 7.4): 1.6372298
• Log P: 1.6372308
• Molar Refractivity: 64.9493 cm^3
• Polarizability: 21.278423 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%