N-(5-bromoquinolin-8-yl)acetamide

• ChemBase ID: 55991
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: c12c(c(ccc1NC(=O)C)Br)cccn2
• Canonical SMILES: CC(=O)Nc1ccc(c2c1nccc2)Br
• InChI: InChI=1S/C11H9BrN2O/c1-7(15)14-10-5-4-9(12)8-3-2-6-13-11(8)10/h2-6H,1H3,(H,14,15)
• InChIKey: SLAQIKQSLOLXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromoquinolin-8-yl)acetamide
• IUPAC Traditional name: N-(5-bromoquinolin-8-yl)acetamide
• Synonyms: N-(5-Bromoquinolin-8-yl)acetamide; N-(5-bromo-8-quinolinyl)acetamide

Database IDs

• CAS Number: 99851-80-6
• MDL Number: MFCD00449411
• PubChem SID: 162060754
• PubChem CID: 753288

CALCULATED PROPERTIES

• Acid pKa: 12.464266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.13674
• LogD (pH = 7.4): 2.137352
• Log P: 2.1373634
• Molar Refractivity: 62.4651 cm^3
• Polarizability: 24.542526 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false