7-(4-bromobutoxy)-1,2-dihydroquinolin-2-one

• ChemBase ID: 162776
• Molecular Formular: C13H14BrNO2
• Molecular Mass: 296.15976
• Monoisotopic Mass: 295.02079069
• SMILES: c1c2c(ccc1OCCCCBr)ccc(=O)[nH]2
• Canonical SMILES: BrCCCCOc1ccc2c(c1)[nH]c(=O)cc2
• InChI: InChI=1S/C13H14BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9H,1-2,7-8H2,(H,15,16)
• InChIKey: MBOHAVAGDOGRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-bromobutoxy)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-(4-bromobutoxy)-1H-quinolin-2-one
• Synonyms: 7-(4-Bromobutoxy)-2(1H)-quinolinone; 7-(4-Bromobutoxy)-quinoline-2(1H)-one

Database IDs

• CAS Number: 203395-59-9
• PubChem SID: 162256911
• PubChem CID: 10756315

CALCULATED PROPERTIES

• Acid pKa: 13.563767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8667786
• LogD (pH = 7.4): 2.8667784
• Log P: 2.8667786
• Molar Refractivity: 73.5792 cm^3
• Polarizability: 26.881815 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Peachy Solid

REFERENCES

• Oshiro, Y., et al.: J. Med. Chem., 41, 658 (1998)