1-[2-(4-bromophenoxy)ethyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 272261
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: n1(c(=O)cccc1)CCOc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)OCCn1ccccc1=O
• InChI: InChI=1S/C13H12BrNO2/c14-11-4-6-12(7-5-11)17-10-9-15-8-2-1-3-13(15)16/h1-8H,9-10H2
• InChIKey: LVAGTWWJXBJYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenoxy)ethyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[2-(4-bromophenoxy)ethyl]pyridin-2-one
• Synonyms: 1-[2-(4-bromophenoxy)ethyl]-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD03297380
• PubChem SID: 164328171
• PubChem CID: 2219368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.65334
• LogD (pH = 7.4): 2.65334
• Log P: 2.65334
• Molar Refractivity: 71.117 cm^3
• Polarizability: 26.670034 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.974

Product Information

• Purity: 95%