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

• ChemBase ID: 254264
• Molecular Formular: C14H18BrNO
• Molecular Mass: 296.20282
• Monoisotopic Mass: 295.0571762
• SMILES: N1(C(=O)C(Br)C(C)C)Cc2c(CC1)cccc2
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)cccc2)Br)C
• InChI: InChI=1S/C14H18BrNO/c1-10(2)13(15)14(17)16-8-7-11-5-3-4-6-12(11)9-16/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: HVJYVTAVVRRXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09949239
• PubChem SID: 164310174
• PubChem CID: 24709540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.360524
• LogD (pH = 7.4): 3.360524
• Log P: 3.360524
• Molar Refractivity: 73.4077 cm^3
• Polarizability: 28.172907 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.851

Product Information

• Purity: 95%