5-bromo-2-phenylpyrimidin-4-ol

• ChemBase ID: 798843
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: c1(c(nc(nc1)c1ccccc1)O)Br
• Canonical SMILES: Brc1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C10H7BrN2O/c11-8-6-12-9(13-10(8)14)7-4-2-1-3-5-7/h1-6H,(H,12,13,14)
• InChIKey: MWZGHIGOSHTXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 5-bromo-2-phenylpyrimidin-4-ol
• Synonyms: 5-bromo-2-phenyl-pyrimidin-4-ol

Database IDs

• CAS Number: 26786-28-7

CALCULATED PROPERTIES

• Acid pKa: 10.584874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5167265
• LogD (pH = 7.4): 3.5164566
• Log P: 3.5167327
• Molar Refractivity: 68.0506 cm^3
• Polarizability: 22.204306 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%