(2E)-1-(3-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 41164
• Molecular Formular: C9H10BrNOS
• Molecular Mass: 260.1508
• Monoisotopic Mass: 258.96664695
• SMILES: c1(c(ccs1)Br)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1sccc1Br)C
• InChI: InChI=1S/C9H10BrNOS/c1-11(2)5-3-8(12)9-7(10)4-6-13-9/h3-6H,1-2H3/b5-3+
• InChIKey: IPLCHDWYQNOSFW-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-(3-Bromo-2-thienyl)-3-(dimethylamino)-2-propen-1-one

Database IDs

• MDL Number: MFCD03618050
• PubChem SID: 162045927
• PubChem CID: 5706822

CALCULATED PROPERTIES

• Acid pKa: 15.829607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0342784
• LogD (pH = 7.4): 2.544285
• Log P: 2.5568552
• Molar Refractivity: 59.3257 cm^3
• Polarizability: 22.038666 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64 °C; 63-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%