2-phenylpyrimidin-4-ol

• ChemBase ID: 797243
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1c(nc(nc1)c1ccccc1)O
• Canonical SMILES: Oc1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-9-6-7-11-10(12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
• InChIKey: JJXBLRJIMBFLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 2-phenylpyrimidin-4-ol
• Synonyms: 2-PhenylpyriMidin-4-ol; 2-phenyl-pyrimidin-4-ol; 4-HYDROXY-2-PHENYLPYRIMIDINE

Database IDs

• CAS Number: 33643-94-6; 127892-81-3

CALCULATED PROPERTIES

• Acid pKa: 12.399011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7449765
• LogD (pH = 7.4): 2.7449825
• Log P: 2.7449868
• Molar Refractivity: 60.4278 cm^3
• Polarizability: 19.42657 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%