5-bromo-6-methylpyrimidin-4-ol

• ChemBase ID: 289123
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: Oc1ncnc(C)c1Br
• Canonical SMILES: Brc1c(C)ncnc1O
• InChI: InChI=1S/C5H5BrN2O/c1-3-4(6)5(9)8-2-7-3/h2H,1H3,(H,7,8,9)
• InChIKey: BIJQLSJJQJIFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-bromo-6-methylpyrimidin-4-ol
• Synonyms: 5-Bromo-6-methylpyrimidin-4-ol

Database IDs

• CAS Number: 3438-52-6
• PubChem SID: 180674654
• PubChem CID: 604805

CALCULATED PROPERTIES

• Acid pKa: 10.690173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2407417
• LogD (pH = 7.4): 1.240531
• Log P: 1.2407504
• Molar Refractivity: 37.231 cm^3
• Polarizability: 13.959989 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%