3-methyl-1-(3-oxo-3-phenylprop-1-en-1-yl)pyridin-1-ium chloride

• ChemBase ID: 79750
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: [n+]1(cc(ccc1)C)/C=C/C(=O)c1ccccc1.[Cl-]
• Canonical SMILES: Cc1ccc[n+](c1)/C=C/C(=O)c1ccccc1.[Cl-]
• InChI: InChI=1S/C15H14NO.ClH/c1-13-6-5-10-16(12-13)11-9-15(17)14-7-3-2-4-8-14;/h2-12H,1H3;1H/q+1;/p-1
• InChIKey: DOOXBWBAALWZCH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(3-oxo-3-phenylprop-1-en-1-yl)pyridin-1-ium chloride
• IUPAC Traditional name: 3-methyl-1-(3-oxo-3-phenylprop-1-en-1-yl)pyridin-1-ium chloride
• Synonyms: 3-(3-Methylpyridinium-1-yl)-1-phenylprop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204657
• PubChem SID: 162044513
• PubChem CID: 5708598

CALCULATED PROPERTIES

• Acid pKa: 12.697501
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.98932177
• LogD (pH = 7.4): -0.9893217
• Log P: -0.98932177
• Molar Refractivity: 69.9226 cm^3
• Polarizability: 26.481062 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful