4-(chloromethyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 259178
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(=O)n(ccc(c1)CCl)C
• Canonical SMILES: ClCc1ccn(c(=O)c1)C
• InChI: InChI=1S/C7H8ClNO/c1-9-3-2-6(5-8)4-7(9)10/h2-4H,5H2,1H3
• InChIKey: QBJRHHYKYWPOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857973
• PubChem SID: 164315088
• PubChem CID: 39871007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.55771995
• LogD (pH = 7.4): 0.55771995
• Log P: 0.55771995
• Molar Refractivity: 42.0497 cm^3
• Polarizability: 15.468446 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%