2-bromo-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one

• ChemBase ID: 254266
• Molecular Formular: C14H18BrNO
• Molecular Mass: 296.20282
• Monoisotopic Mass: 295.0571762
• SMILES: N1(C(=O)C(Br)C(C)C)c2c(CCC1)cccc2
• Canonical SMILES: CC(C(C(=O)N1CCCc2c1cccc2)Br)C
• InChI: InChI=1S/C14H18BrNO/c1-10(2)13(15)14(17)16-9-5-7-11-6-3-4-8-12(11)16/h3-4,6,8,10,13H,5,7,9H2,1-2H3
• InChIKey: ZKGIZBNYWFSKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutan-1-one
• Synonyms: 2-bromo-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one

Database IDs

• MDL Number: MFCD09942473
• PubChem SID: 164310176
• PubChem CID: 24703253

CALCULATED PROPERTIES

• Acid pKa: 18.819904
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7385778
• LogD (pH = 7.4): 3.7385778
• Log P: 3.7385778
• Molar Refractivity: 73.1737 cm^3
• Polarizability: 28.163986 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.981

Product Information

• Purity: 95%