N-(5-bromopyrimidin-2-yl)acetamide

• ChemBase ID: 290320
• Molecular Formular: C6H6BrN3O
• Molecular Mass: 216.03534
• Monoisotopic Mass: 214.96942383
• SMILES: CC(=O)Nc1ncc(Br)cn1
• Canonical SMILES: CC(=O)Nc1ncc(cn1)Br
• InChI: InChI=1S/C6H6BrN3O/c1-4(11)10-6-8-2-5(7)3-9-6/h2-3H,1H3,(H,8,9,10,11)
• InChIKey: LKFUSWVVQGECDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyrimidin-2-yl)acetamide
• IUPAC Traditional name: N-(5-bromopyrimidin-2-yl)acetamide
• Synonyms: N-(5-Bromopyrimidin-2-yl)acetamide

Database IDs

• CAS Number: 180530-15-8
• PubChem SID: 180675851
• PubChem CID: 22593724

CALCULATED PROPERTIES

• Acid pKa: 12.036876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73498344
• LogD (pH = 7.4): 0.7349749
• Log P: 0.73498446
• Molar Refractivity: 45.1541 cm^3
• Polarizability: 16.465988 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%