1-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]-3-methylpyridin-1-ium chloride

• ChemBase ID: 79754
• Molecular Formular: C15H13Cl2NO
• Molecular Mass: 294.17582
• Monoisotopic Mass: 293.0374194
• SMILES: [n+]1(cc(ccc1)C)/C=C/C(=O)c1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)C.[Cl-]
• InChI: InChI=1S/C15H13ClNO.ClH/c1-12-3-2-9-17(11-12)10-8-15(18)13-4-6-14(16)7-5-13;/h2-11H,1H3;1H/q+1;/p-1
• InChIKey: PGQSMWBHJWEKPN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]-3-methylpyridin-1-ium chloride
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]-3-methylpyridin-1-ium chloride
• Synonyms: 1-(4-Chlorophenyl)-3-(3-methylpyridinium-1-yl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204661
• PubChem SID: 162044517
• PubChem CID: 5708604

CALCULATED PROPERTIES

• Acid pKa: 12.654672
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.3852771
• LogD (pH = 7.4): -0.38527748
• Log P: -0.3852771
• Molar Refractivity: 74.7274 cm^3
• Polarizability: 28.31374 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant