4-bromo-N-(pyrazin-2-yl)benzamide

• ChemBase ID: 282624
• Molecular Formular: C11H8BrN3O
• Molecular Mass: 278.10472
• Monoisotopic Mass: 276.98507389
• SMILES: C(=O)(Nc1nccnc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1cnccn1
• InChI: InChI=1S/C11H8BrN3O/c12-9-3-1-8(2-4-9)11(16)15-10-7-13-5-6-14-10/h1-7H,(H,14,15,16)
• InChIKey: AVFFWKGXYPQMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(pyrazin-2-yl)benzamide
• IUPAC Traditional name: 4-bromo-N-(pyrazin-2-yl)benzamide
• Synonyms: 4-bromo-N-(pyrazin-2-yl)benzamide

Database IDs

• MDL Number: MFCD12643994
• PubChem SID: 180668155
• PubChem CID: 43409274

CALCULATED PROPERTIES

• Acid pKa: 9.689673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9929682
• LogD (pH = 7.4): 1.9908836
• Log P: 1.992996
• Molar Refractivity: 65.214 cm^3
• Polarizability: 23.986052 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%