1-(6-bromo-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 257485
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(c2c(cc(cc2)Br)CCC1)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)CCCN2C(=O)C
• InChI: InChI=1S/C11H12BrNO/c1-8(14)13-6-2-3-9-7-10(12)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3
• InChIKey: BHQKJGRWIRTURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromo-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(6-bromo-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one; 1-acetyl-6-bromo-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 22190-40-5
• MDL Number: MFCD05664819
• PubChem SID: 164313395
• PubChem CID: 89622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.328232
• LogD (pH = 7.4): 2.328232
• Log P: 2.328232
• Molar Refractivity: 59.5703 cm^3
• Polarizability: 22.78005 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.774

Product Information

• Purity: 95%