2-bromo-1-(pyrimidin-4-yl)ethan-1-one

• ChemBase ID: 797933
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: C(=O)(CBr)c1ccncn1
• Canonical SMILES: BrCC(=O)c1ccncn1
• InChI: InChI=1S/C6H5BrN2O/c7-3-6(10)5-1-2-8-4-9-5/h1-2,4H,3H2
• InChIKey: KBVSDEQMMMFWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(pyrimidin-4-yl)ethanone
• Synonyms: 2-bromo-1-(pyrimidin-4-yl)ethanone

Database IDs

• CAS Number: 845504-81-6

CALCULATED PROPERTIES

• Acid pKa: 14.10421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7160716
• LogD (pH = 7.4): 0.71607226
• Log P: 0.7160724
• Molar Refractivity: 40.4898 cm^3
• Polarizability: 15.191963 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%