2-bromo-1-[5-(pyridin-2-yl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 53899
• Molecular Formular: C11H8BrNOS
• Molecular Mass: 282.15632
• Monoisotopic Mass: 280.95099688
• SMILES: c1ccnc(c1)c1sc(cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C11H8BrNOS/c12-7-9(14)11-5-4-10(15-11)8-3-1-2-6-13-8/h1-6H,7H2
• InChIKey: MJDNWZQQRFCXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[5-(pyridin-2-yl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[5-(pyridin-2-yl)thiophen-2-yl]ethanone
• Synonyms: 2-Bromo-1-(5-pyridin-2-yl-thiophen-2-yl)-ethanone; 2-Bromo-1-(5-pyridin-2-ylthien-2-yl)ethan-1-one; 2-bromo-1-[5-(2-pyridinyl)-2-thienyl]-1-ethanone

Database IDs

• CAS Number: 306935-06-8
• MDL Number: MFCD02677697
• PubChem SID: 162058662
• PubChem CID: 2776201

CALCULATED PROPERTIES

• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.273382
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.976616
• LogD (pH = 7.4): 2.9786966
• Log P: 2.978723
• Molar Refractivity: 63.4788 cm^3
• Polarizability: 25.45512 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%