6-(2-bromoacetyl)-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 242519
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: N1(c2c(cc(C(=O)CBr)cc2)CCC1=O)C
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)CCC(=O)N2C
• InChI: InChI=1S/C12H12BrNO2/c1-14-10-4-2-9(11(15)7-13)6-8(10)3-5-12(14)16/h2,4,6H,3,5,7H2,1H3
• InChIKey: BSPMMYCVEVGXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromoacetyl)-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-(2-bromoacetyl)-1-methyl-3,4-dihydroquinolin-2-one
• Synonyms: 6-(2-bromoacetyl)-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD18266827
• PubChem SID: 164298429
• PubChem CID: 14032992

CALCULATED PROPERTIES

• Acid pKa: 15.493846
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6611716
• LogD (pH = 7.4): 1.6611716
• Log P: 1.6611716
• Molar Refractivity: 65.4413 cm^3
• Polarizability: 24.644463 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%