(2E)-1-(5-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 40566
• Molecular Formular: C9H10BrNOS
• Molecular Mass: 260.1508
• Monoisotopic Mass: 258.96664695
• SMILES: s1c(ccc1Br)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(s1)Br)C
• InChI: InChI=1S/C9H10BrNOS/c1-11(2)6-5-7(12)8-3-4-9(10)13-8/h3-6H,1-2H3/b6-5+
• InChIKey: BBLJXHPQUXMDFA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(5-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(5-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-(5-Bromo-2-thienyl)-3-(dimethylamino)-2-propen-1-one

Database IDs

• MDL Number: MFCD00098108
• PubChem SID: 162045329
• PubChem CID: 5369163

CALCULATED PROPERTIES

• Acid pKa: 16.10996
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1698623
• LogD (pH = 7.4): 2.7089975
• Log P: 2.7228513
• Molar Refractivity: 58.4856 cm^3
• Polarizability: 22.068584 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 118 °C; 117-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%