6-(2-bromopropanoyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 270916
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: N1c2c(cc(C(=O)C(Br)C)cc2)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)C(=O)C(Br)C
• InChI: InChI=1S/C12H12BrNO2/c1-7(13)12(16)9-2-4-10-8(6-9)3-5-11(15)14-10/h2,4,6-7H,3,5H2,1H3,(H,14,15)
• InChIKey: LJJPTQNZBAIGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103549
• PubChem SID: 164326826
• PubChem CID: 13051067

CALCULATED PROPERTIES

• Acid pKa: 13.365626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3658698
• LogD (pH = 7.4): 2.3658693
• Log P: 2.3658698
• Molar Refractivity: 66.8193 cm^3
• Polarizability: 24.646559 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%