2-bromo-1-(quinolin-8-yl)ethan-1-one hydrobromide

• ChemBase ID: 78204
• Molecular Formular: C11H9Br2NO
• Molecular Mass: 331.00326
• Monoisotopic Mass: 328.90508791
• SMILES: n1cccc2cccc(c12)C(=O)CBr.Br
• Canonical SMILES: BrCC(=O)c1cccc2c1nccc2.Br
• InChI: InChI=1S/C11H8BrNO.BrH/c12-7-10(14)9-5-1-3-8-4-2-6-13-11(8)9;/h1-6H,7H2;1H
• InChIKey: ZUTPGJMJHOXJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(quinolin-8-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(quinolin-8-yl)ethanone hydrobromide
• Synonyms: 2-Bromo-1-quinolin-8-ylethan-1-one hydrobromide; 8-(Bromoacetyl)quinoline hydrobromide

Database IDs

• CAS Number: 859962-48-4
• PubChem SID: 162104429
• PubChem CID: 44118665

CALCULATED PROPERTIES

• Acid pKa: 14.8915415
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4093742
• LogD (pH = 7.4): 2.4113617
• Log P: 2.411387
• Molar Refractivity: 58.1188 cm^3
• Polarizability: 23.283146 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%