methyl 5-bromo-2-methanesulfonylpyrimidine-4-carboxylate

• ChemBase ID: 43494
• Molecular Formular: C7H7BrN2O4S
• Molecular Mass: 295.11048
• Monoisotopic Mass: 293.93098971
• SMILES: c1(nc(C(=O)OC)c(cn1)Br)S(=O)(=O)C
• Canonical SMILES: COC(=O)c1nc(ncc1Br)S(=O)(=O)C
• InChI: InChI=1S/C7H7BrN2O4S/c1-14-6(11)5-4(8)3-9-7(10-5)15(2,12)13/h3H,1-2H3
• InChIKey: IQAFWUQJFVDYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methanesulfonylpyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-methanesulfonylpyrimidine-4-carboxylate
• Synonyms: Methyl 5-bromo-2-(methylsulfonyl)-4-pyrimidinecarboxylate

Database IDs

• CAS Number: 1060795-14-3
• MDL Number: MFCD11100780
• PubChem SID: 162048257
• PubChem CID: 45588266

CALCULATED PROPERTIES

• Acid pKa: 19.050049
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.52690995
• LogD (pH = 7.4): 0.52690995
• Log P: 0.52690995
• Molar Refractivity: 55.948 cm^3
• Polarizability: 22.229868 Å^3
• Polar Surface Area: 86.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%