(2E)-1-(4-aminophenyl)-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 36223
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: C(=C\c1cnccc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C14H12N2O/c15-13-6-4-12(5-7-13)14(17)8-3-11-2-1-9-16-10-11/h1-10H,15H2/b8-3+
• InChIKey: XNRPHFPVYAZSBF-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-pyridin-3-yl-prop-2-en-1-one

Database IDs

• CAS Number: 64908-88-9
• MDL Number: MFCD00223958
• PubChem SID: 160999530
• PubChem CID: 6434888

CALCULATED PROPERTIES

• Acid pKa: 16.837477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7647432
• LogD (pH = 7.4): 1.8426173
• Log P: 1.8437269
• Molar Refractivity: 69.4205 cm^3
• Polarizability: 25.583717 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false