6-phenylpyrimidin-4-ol

• ChemBase ID: 114311
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1c(ncnc1O)c1ccccc1
• Canonical SMILES: Oc1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-10-6-9(11-7-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
• InChIKey: OATNBMJACLEOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyrimidin-4-ol
• IUPAC Traditional name: 6-phenylpyrimidin-4-ol
• Synonyms: 6-phenylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD00834950
• PubChem SID: 162099452
• PubChem CID: 599074

CALCULATED PROPERTIES

• Acid pKa: 12.237793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3737
• LogD (pH = 7.4): 2.373697
• Log P: 2.3737032
• Molar Refractivity: 49.7809 cm^3
• Polarizability: 20.120792 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.585

Product Information

• Purity: 95+%