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

• ChemBase ID: 36232
• Molecular Formular: C15H12BrNO
• Molecular Mass: 302.16588
• Monoisotopic Mass: 301.01022601
• SMILES: C(=C\c1cc(Br)ccc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1cccc(c1)Br
• InChI: InChI=1S/C15H12BrNO/c16-13-3-1-2-11(10-13)4-9-15(18)12-5-7-14(17)8-6-12/h1-10H,17H2/b9-4+
• InChIKey: DKQLPQSRIIAAPZ-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09559410
• PubChem SID: 160999539
• PubChem CID: 22786819

CALCULATED PROPERTIES

• Acid pKa: 17.286192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.828414
• LogD (pH = 7.4): 3.83013
• Log P: 3.830152
• Molar Refractivity: 79.2002 cm^3
• Polarizability: 29.154892 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false