5-(benzyloxy)-2-(chloromethyl)-1-methyl-1,4-dihydropyridin-4-one hydrochloride

• ChemBase ID: 235236
• Molecular Formular: C14H15Cl2NO2
• Molecular Mass: 300.1804
• Monoisotopic Mass: 299.04798409
• SMILES: c1(cn(c(cc1=O)CCl)C)OCc1ccccc1.Cl
• Canonical SMILES: ClCc1cc(=O)c(cn1C)OCc1ccccc1.Cl
• InChI: InChI=1S/C14H14ClNO2.ClH/c1-16-9-14(13(17)7-12(16)8-15)18-10-11-5-3-2-4-6-11;/h2-7,9H,8,10H2,1H3;1H
• InChIKey: OEQAAZTZELJHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(chloromethyl)-1-methyl-1,4-dihydropyridin-4-one hydrochloride
• IUPAC Traditional name: 5-(benzyloxy)-2-(chloromethyl)-1-methylpyridin-4-one hydrochloride
• Synonyms: 5-(benzyloxy)-2-(chloromethyl)-1-methyl-1,4-dihydropyridin-4-one hydrochloride

Database IDs

• MDL Number: MFCD22056384
• PubChem SID: 164291146
• PubChem CID: 71755461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7570302
• LogD (pH = 7.4): 2.7570302
• Log P: 2.7570302
• Molar Refractivity: 74.6561 cm^3
• Polarizability: 27.567984 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%