1-(2-bromoethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 265822
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: n1(c(=O)cccc1)CCBr
• Canonical SMILES: BrCCn1ccccc1=O
• InChI: InChI=1S/C7H8BrNO/c8-4-6-9-5-2-1-3-7(9)10/h1-3,5H,4,6H2
• InChIKey: NATIFIFIDLQXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-bromoethyl)pyridin-2-one
• Synonyms: 1-(2-bromoethyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD09805337
• PubChem SID: 164321732
• PubChem CID: 24689002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0905231
• LogD (pH = 7.4): 1.0905231
• Log P: 1.0905231
• Molar Refractivity: 45.2688 cm^3
• Polarizability: 16.409676 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%