6-(4-chlorophenyl)-4-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 51163
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1([nH]c(=O)cc(c1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(C)cc(=O)[nH]1
• InChI: InChI=1S/C12H10ClNO/c1-8-6-11(14-12(15)7-8)9-2-4-10(13)5-3-9/h2-7H,1H3,(H,14,15)
• InChIKey: BVRDVCRJCIXLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-4-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-(4-chlorophenyl)-4-methyl-1H-pyridin-2-one
• Synonyms: 6-(4-Chlorophenyl)-4-methyl-2(1H)-pyridinone

Database IDs

• MDL Number: MFCD08446468
• PubChem SID: 162055926
• PubChem CID: 404694

CALCULATED PROPERTIES

• Acid pKa: 11.191801
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1621716
• LogD (pH = 7.4): 2.1621103
• Log P: 2.1621723
• Molar Refractivity: 62.8152 cm^3
• Polarizability: 23.302635 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

• Purity: >95%