5-bromo-2-methanesulfinylpyrimidine

• ChemBase ID: 795677
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: c1(cnc(nc1)S(=O)C)Br
• Canonical SMILES: Brc1cnc(nc1)S(=O)C
• InChI: InChI=1S/C5H5BrN2OS/c1-10(9)5-7-2-4(6)3-8-5/h2-3H,1H3
• InChIKey: WYOCZUNSYMRRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methanesulfinylpyrimidine
• IUPAC Traditional name: 5-bromo-2-methanesulfinylpyrimidine
• Synonyms: 5-BroMo-2-(Methylsulfinyl)pyriMidine

Database IDs

• CAS Number: 79685-17-9

CALCULATED PROPERTIES

• Acid pKa: 18.686392
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23068874
• LogD (pH = 7.4): 0.23068874
• Log P: 0.23068874
• Molar Refractivity: 44.6527 cm^3
• Polarizability: 17.00299 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%