2-(chloromethyl)-3,5-dimethyl-1,4-dihydropyridin-4-one hydrochloride

• ChemBase ID: 34079
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: c1([nH]cc(c(=O)c1C)C)CCl.Cl
• Canonical SMILES: Cc1c(CCl)[nH]cc(c1=O)C.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c1-5-4-10-7(3-9)6(2)8(5)11;/h4H,3H2,1-2H3,(H,10,11);1H
• InChIKey: YNIZGTNVZBMWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3,5-dimethyl-1,4-dihydropyridin-4-one hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-3,5-dimethyl-1H-pyridin-4-one hydrochloride
• Synonyms: 2-(Chloromethyl)-3,5-dimethylpyridin-4(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD12026993
• PubChem SID: 160997386
• PubChem CID: 44120515

CALCULATED PROPERTIES

• Acid pKa: 9.9964075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5745934
• LogD (pH = 7.4): 1.5735611
• Log P: 1.5746073
• Molar Refractivity: 46.7444 cm^3
• Polarizability: 17.30025 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl