3-(5-bromothiophen-2-yl)-3-(trifluoroacetamido)propanoic acid

• ChemBase ID: 42655
• Molecular Formular: C9H7BrF3NO3S
• Molecular Mass: 346.1209896
• Monoisotopic Mass: 344.92821075
• SMILES: c1c(sc(c1)C(NC(=O)C(F)(F)F)CC(=O)O)Br
• Canonical SMILES: OC(=O)CC(c1ccc(s1)Br)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO3S/c10-6-2-1-5(18-6)4(3-7(15)16)14-8(17)9(11,12)13/h1-2,4H,3H2,(H,14,17)(H,15,16)
• InChIKey: XEBOCMNQLRLDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-3-(trifluoroacetamido)propanoic acid
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)-3-(trifluoroacetamido)propanoic acid
• Synonyms: 3-(5-bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid; 3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid; 3-(5-Bromothien-2-yl)-3-[(trifluoroacetyl)amino]propionic acid

Database IDs

• CAS Number: 194229-21-5
• MDL Number: MFCD03425822
• PubChem SID: 162047418
• PubChem CID: 2779303

CALCULATED PROPERTIES

• Polarizability: 22.941116 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7316806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39893365
• LogD (pH = 7.4): -1.4398131
• Log P: 2.6725826
• Molar Refractivity: 59.1122 cm^3

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

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

Product Information

• Purity: >95%