2-bromo-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 237125
• Molecular Formular: C6H6BrN3O
• Molecular Mass: 216.03534
• Monoisotopic Mass: 214.96942383
• SMILES: N(C(=O)CBr)c1nccnc1
• Canonical SMILES: BrCC(=O)Nc1cnccn1
• InChI: InChI=1S/C6H6BrN3O/c7-3-6(11)10-5-4-8-1-2-9-5/h1-2,4H,3H2,(H,9,10,11)
• InChIKey: WKCWELSTTLPNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-bromo-N-(pyrazin-2-yl)acetamide

Database IDs

• MDL Number: MFCD18855707
• PubChem SID: 164293035
• PubChem CID: 44542669

CALCULATED PROPERTIES

• Acid pKa: 11.392919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09290588
• LogD (pH = 7.4): 0.09286597
• Log P: 0.092907935
• Molar Refractivity: 44.6574 cm^3
• Polarizability: 16.369497 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%