5-bromo-2-methanesulfonylpyrimidine-4-carboxylic acid

• ChemBase ID: 43495
• Molecular Formular: C6H5BrN2O4S
• Molecular Mass: 281.0839
• Monoisotopic Mass: 279.91533965
• SMILES: c1(nc(C(=O)O)c(cn1)Br)S(=O)(=O)C
• Canonical SMILES: OC(=O)c1nc(ncc1Br)S(=O)(=O)C
• InChI: InChI=1S/C6H5BrN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
• InChIKey: UEYGRSDYBWXDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methanesulfonylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methanesulfonylpyrimidine-4-carboxylic acid
• Synonyms: 5-Bromo-2-methanesulfonyl-pyrimidine-4-carboxylic acid; 5-bromo-2-(methylsulfonyl)-4-pyrimidinecarboxylic acid; 2-Methylsulfonyl-5-bromopyrimidine-4-carboxylic acid; 5-Bromo-2-(methylsulfonyl)-4-pyrimidinecarboxylicacid

Database IDs

• CAS Number: 30321-94-9
• MDL Number: MFCD06742786
• PubChem SID: 162048258
• PubChem CID: 4913384

CALCULATED PROPERTIES

• Acid pKa: 3.087133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0015311
• LogD (pH = 7.4): -3.082272
• Log P: 0.38101587
• Molar Refractivity: 51.1789 cm^3
• Polarizability: 20.236914 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.472

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%