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

• ChemBase ID: 164439
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(c[nH]c(c(c1=O)C)CCl)C
• Canonical SMILES: Cc1c(CCl)[nH]cc(c1=O)C
• InChI: InChI=1S/C8H10ClNO/c1-5-4-10-7(3-9)6(2)8(5)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: ZYOPGXVIDGBHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1114596-75-6
• MDL Number: MFCD11054011
• PubChem SID: 162258574
• PubChem CID: 21882860

CALCULATED PROPERTIES

• Acid pKa: 9.9964075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5746073
• LogD (pH = 7.4): 1.574607
• 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

Physical Property

• Solubility: Chloroform-Methanol; Methano

Safety Information

• Storage Condition: Refrigerator