5-bromo-2-(methylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 63766
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: c1(cnc(nc1O)SC)Br
• Canonical SMILES: CSc1ncc(c(n1)O)Br
• InChI: InChI=1S/C5H5BrN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
• InChIKey: BKWWYXOEVKZFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-bromo-2-(methylsulfanyl)pyrimidin-4-ol
• Synonyms: 5-Bromo-2-methylsulfanylpyrimidin-4-ol

Database IDs

• CAS Number: 81560-03-4
• MDL Number: MFCD00223721
• PubChem SID: 162029505
• PubChem CID: 240565

CALCULATED PROPERTIES

• Acid pKa: 11.438492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4163747
• LogD (pH = 7.4): 2.4163442
• Log P: 2.4163835
• Molar Refractivity: 45.3444 cm^3
• Polarizability: 17.07514 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%