2-bromo-N-(quinolin-3-yl)butanamide

• ChemBase ID: 72414
• Molecular Formular: C13H13BrN2O
• Molecular Mass: 293.15912
• Monoisotopic Mass: 292.02112505
• SMILES: C(=O)(Nc1cc2c(nc1)cccc2)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1cnc2c(c1)cccc2)Br
• InChI: InChI=1S/C13H13BrN2O/c1-2-11(14)13(17)16-10-7-9-5-3-4-6-12(9)15-8-10/h3-8,11H,2H2,1H3,(H,16,17)
• InChIKey: STTCRYCHOFNZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(quinolin-3-yl)butanamide
• IUPAC Traditional name: 2-bromo-N-(quinolin-3-yl)butanamide
• Synonyms: 2-Bromo-N-quinolin-3-ylbutanamide

Database IDs

• PubChem SID: 162104319
• PubChem CID: 62854818

CALCULATED PROPERTIES

• Acid pKa: 12.344159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1772277
• LogD (pH = 7.4): 3.182662
• Log P: 3.1827366
• Molar Refractivity: 71.5969 cm^3
• Polarizability: 28.105623 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT