3,5-dichloro-2,6-dimethyl-3,4-dihydropyridin-4-one

• ChemBase ID: 67939
• Molecular Formular: C7H7Cl2NO
• Molecular Mass: 192.04258
• Monoisotopic Mass: 190.99046921
• SMILES: C1(=NC(=C(C(=O)C1Cl)Cl)C)C
• Canonical SMILES: ClC1C(=NC(=C(C1=O)Cl)C)C
• InChI: InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h5H,1-2H3
• InChIKey: QCMHHYSPKNVXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2,6-dimethyl-3,4-dihydropyridin-4-one
• IUPAC Traditional name: 3,5-dichloro-2,6-dimethyl-3H-pyridin-4-one; 3,5-dichloro-2,6-dimethyl-5H-pyridin-4-one
• Synonyms: 3,5-Dichloro-2,6-dimethylpyridin-4(3H)-one

Database IDs

• CAS Number: 2971-90-6
• MDL Number: MFCD22123390
• PubChem SID: 162103481
• PubChem CID: 21522275

CALCULATED PROPERTIES

• Acid pKa: 6.5186133
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7793019
• LogD (pH = 7.4): 0.8872185
• Log P: 1.8193549
• Molar Refractivity: 46.4075 cm^3
• Polarizability: 17.231035 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%