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

• ChemBase ID: 41071
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(c(ccc(=O)[nH]1)C(=O)C)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/c1[nH]c(=O)ccc1C(=O)C)C
• InChI: InChI=1S/C11H14N2O2/c1-8(14)9-4-5-11(15)12-10(9)6-7-13(2)3/h4-7H,1-3H3,(H,12,15)/b7-6+
• InChIKey: FLJCJGRJHJFVGA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88877-00-3
• MDL Number: MFCD01814813
• PubChem SID: 162045834
• PubChem CID: 5908143

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.452376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2629575
• LogD (pH = 7.4): -0.13055661
• Log P: -0.05390918
• Molar Refractivity: 61.5333 cm^3
• Polarizability: 21.959326 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C; 238-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%