6-bromo-2-ethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 264660
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Br)CC
• Canonical SMILES: CCc1cc(=O)c2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C11H10BrNO/c1-2-8-6-11(14)9-5-7(12)3-4-10(9)13-8/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: UZMYSYFCVITQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-ethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-2-ethyl-1H-quinolin-4-one
• Synonyms: 6-bromo-2-ethyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD11226964
• PubChem SID: 164320570
• PubChem CID: 43668359

CALCULATED PROPERTIES

• Acid pKa: 11.153239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4432614
• LogD (pH = 7.4): 3.4432049
• Log P: 3.4432776
• Molar Refractivity: 62.9846 cm^3
• Polarizability: 22.523418 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%