5-bromo-2-methanesulfonylpyrimidine

• ChemBase ID: 64239
• Molecular Formular: C5H5BrN2O2S
• Molecular Mass: 237.0744
• Monoisotopic Mass: 235.92551041
• SMILES: S(=O)(=O)(c1ncc(cn1)Br)C
• Canonical SMILES: Brc1cnc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C5H5BrN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3
• InChIKey: MVIRMXABVKJKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methanesulfonylpyrimidine
• IUPAC Traditional name: 5-bromo-2-methanesulfonylpyrimidine
• Synonyms: 5-Bromopyrimidin-2-yl methyl sulphone; 5-Bromo-2-(methylsulphonyl)pyrimidine

Database IDs

• CAS Number: 38275-48-8
• MDL Number: MFCD00508247
• PubChem SID: 162029978
• PubChem CID: 319286

CALCULATED PROPERTIES

• Acid pKa: 19.067501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33758265
• LogD (pH = 7.4): 0.33758265
• Log P: 0.33758265
• Molar Refractivity: 44.2947 cm^3
• Polarizability: 17.670076 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%