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

• ChemBase ID: 265655
• Molecular Formular: C7H9Br2NO
• Molecular Mass: 282.96046
• Monoisotopic Mass: 280.90508791
• SMILES: n1(c(=O)cccc1)CCBr.Br
• Canonical SMILES: BrCCn1ccccc1=O.Br
• InChI: InChI=1S/C7H8BrNO.BrH/c8-4-6-9-5-2-1-3-7(9)10;/h1-3,5H,4,6H2;1H
• InChIKey: ORJHTXIFPXVTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741326
• PubChem SID: 164321565
• PubChem CID: 71758729

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

• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%