2-bromo-N-(pyrimidin-2-yl)benzamide

• ChemBase ID: 238516
• Molecular Formular: C11H8BrN3O
• Molecular Mass: 278.10472
• Monoisotopic Mass: 276.98507389
• SMILES: C(=O)(Nc1ncccn1)c1c(Br)cccc1
• Canonical SMILES: O=C(c1ccccc1Br)Nc1ncccn1
• InChI: InChI=1S/C11H8BrN3O/c12-9-5-2-1-4-8(9)10(16)15-11-13-6-3-7-14-11/h1-7H,(H,13,14,15,16)
• InChIKey: IZOYUYXCWVOPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00616420
• PubChem SID: 164294426
• PubChem CID: 3518937

CALCULATED PROPERTIES

• Acid pKa: 9.323478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5890965
• LogD (pH = 7.4): 2.5842679
• Log P: 2.589159
• Molar Refractivity: 65.8246 cm^3
• Polarizability: 23.9945 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%