1-(4-bromophenyl)-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 77929
• Molecular Formular: C13H13BrN2O
• Molecular Mass: 293.15912
• Monoisotopic Mass: 292.02112505
• SMILES: Brc1ccc(cc1)C(=O)CCCn1cncc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C13H13BrN2O/c14-12-5-3-11(4-6-12)13(17)2-1-8-16-9-7-15-10-16/h3-7,9-10H,1-2,8H2
• InChIKey: JYNSQBPZCFNNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-4-(imidazol-1-yl)butan-1-one
• Synonyms: 1-(4-Bromophenyl)-4-1H-imidazol-1-ylbutanone 95%

Database IDs

• CAS Number: 149490-78-8
• MDL Number: MFCD05864844
• PubChem SID: 162042770
• PubChem CID: 10062961

CALCULATED PROPERTIES

• Acid pKa: 16.029465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0722358
• LogD (pH = 7.4): 2.536402
• Log P: 2.6051009
• Molar Refractivity: 70.8884 cm^3
• Polarizability: 26.914598 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant