5-bromo-1-(2-hydroxyethyl)-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 247319
• Molecular Formular: C7H9BrClNO2
• Molecular Mass: 254.50886
• Monoisotopic Mass: 252.95051821
• SMILES: n1(c(=O)ccc(c1)Br)CCO.Cl
• Canonical SMILES: OCCn1cc(Br)ccc1=O.Cl
• InChI: InChI=1S/C7H8BrNO2.ClH/c8-6-1-2-7(11)9(5-6)3-4-10;/h1-2,5,10H,3-4H2;1H
• InChIKey: OJQSZOSBMPMQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(2-hydroxyethyl)-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 5-bromo-1-(2-hydroxyethyl)pyridin-2-one hydrochloride
• Synonyms: 5-bromo-1-(2-hydroxyethyl)-1,2-dihydropyridin-2-one hydrochloride

Database IDs

• PubChem SID: 164303229
• PubChem CID: 71758197

CALCULATED PROPERTIES

• Acid pKa: 15.560227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22374034
• LogD (pH = 7.4): 0.22374034
• Log P: 0.22374034
• Molar Refractivity: 46.7685 cm^3
• Polarizability: 17.145897 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%