5-acetyl-3-bromo-6-[(E)-2-(dimethylamino)ethenyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 45166
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: c1(c([nH]c(=O)c(c1)Br)/C=C/N(C)C)C(=O)C
• Canonical SMILES: CN(/C=C/c1[nH]c(=O)c(cc1C(=O)C)Br)C
• InChI: InChI=1S/C11H13BrN2O2/c1-7(15)8-6-9(12)11(16)13-10(8)4-5-14(2)3/h4-6H,1-3H3,(H,13,16)/b5-4+
• InChIKey: IQEVZLDLRUDJPM-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-bromo-6-[(E)-2-(dimethylamino)ethenyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-bromo-6-[(E)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one
• Synonyms: 5-Acetyl-3-bromo-6-[(E)-2-(dimethylamino)ethenyl]-2(1H)-pyridinone

Database IDs

• CAS Number: 147293-24-1
• MDL Number: MFCD13193068
• PubChem SID: 162049929
• PubChem CID: 45588368

CALCULATED PROPERTIES

• Acid pKa: 9.183089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43679613
• LogD (pH = 7.4): 0.6888491
• Log P: 0.7715844
• Molar Refractivity: 69.1426 cm^3
• Polarizability: 24.752676 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238 (dec) °C; 236-238°(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%