6-bromo-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 67181
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N1CCC(=O)c2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CCN2
• InChI: InChI=1S/C9H8BrNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-2,5,11H,3-4H2
• InChIKey: WAFBCQPOMZIGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 6-Bromo-2,3-dihydroquinolin-4(1H)-one

Database IDs

• CAS Number: 76228-06-3
• MDL Number: MFCD00600620
• PubChem SID: 162032917
• PubChem CID: 759447

CALCULATED PROPERTIES

• Acid pKa: 11.921229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.360001
• LogD (pH = 7.4): 2.3607535
• Log P: 2.360766
• Molar Refractivity: 52.4177 cm^3
• Polarizability: 19.148235 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%