7-(3-bromopropoxy)-1,2-dihydroquinolin-2-one

• ChemBase ID: 163040
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: [nH]1c(=O)ccc2c1cc(cc2)OCCCBr
• Canonical SMILES: BrCCCOc1ccc2c(c1)[nH]c(=O)cc2
• InChI: InChI=1S/C12H12BrNO2/c13-6-1-7-16-10-4-2-9-3-5-12(15)14-11(9)8-10/h2-5,8H,1,6-7H2,(H,14,15)
• InChIKey: RHJNUFWFQIAFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-bromopropoxy)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-(3-bromopropoxy)-1H-quinolin-2-one
• Synonyms: 7-(3-Bromopropoxy)-quinoline-2(1H)-one

Database IDs

• CAS Number: 1076199-59-1
• PubChem SID: 162257175
• PubChem CID: 29975040

CALCULATED PROPERTIES

• Acid pKa: 13.563759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.349416
• LogD (pH = 7.4): 2.3494155
• Log P: 2.349416
• Molar Refractivity: 68.9346 cm^3
• Polarizability: 25.06243 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid