4-bromo-2-methanesulfonylpyrimidine

• ChemBase ID: 67825
• Molecular Formular: C5H5BrN2O2S
• Molecular Mass: 237.0744
• Monoisotopic Mass: 235.92551041
• SMILES: c1(nc(ccn1)Br)S(=O)(=O)C
• Canonical SMILES: Brc1ccnc(n1)S(=O)(=O)C
• InChI: InChI=1S/C5H5BrN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3
• InChIKey: YOTSMHQEKCYLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonylpyrimidine
• IUPAC Traditional name: 4-bromo-2-methanesulfonylpyrimidine
• Synonyms: 4-Bromo-2-(methylsulfonyl)pyrimidine

Database IDs

• CAS Number: 1208538-52-6
• MDL Number: MFCD12406118
• PubChem SID: 162033560
• PubChem CID: 45789719

CALCULATED PROPERTIES

• Acid pKa: 19.057386
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54310465
• LogD (pH = 7.4): 0.54310465
• Log P: 0.54310465
• Molar Refractivity: 45.1369 cm^3
• Polarizability: 17.712461 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%