5-bromo-2-methylpyrimidin-4-ol

• ChemBase ID: 66605
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(nc(c(cn1)Br)O)C
• Canonical SMILES: Cc1ncc(c(n1)O)Br
• InChI: InChI=1S/C5H5BrN2O/c1-3-7-2-4(6)5(9)8-3/h2H,1H3,(H,7,8,9)
• InChIKey: WXBZTJGZVILJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-bromo-2-methylpyrimidin-4-ol
• Synonyms: 5-Bromo-4-hydroxy-2-methylpyrimidine

Database IDs

• CAS Number: 1676-57-9
• MDL Number: MFCD08460358
• PubChem SID: 162032342
• PubChem CID: 13463837

CALCULATED PROPERTIES

• Acid pKa: 10.750155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6733829
• LogD (pH = 7.4): 1.6732042
• Log P: 1.673393
• Molar Refractivity: 37.2639 cm^3
• Polarizability: 13.9602375 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%