5-bromo-2-acetamidothiophene-3-carboxylic acid

• ChemBase ID: 43473
• Molecular Formular: C7H6BrNO3S
• Molecular Mass: 264.09644
• Monoisotopic Mass: 262.92517606
• SMILES: c1(c(cc(s1)Br)C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1sc(cc1C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO3S/c1-3(10)9-6-4(7(11)12)2-5(8)13-6/h2H,1H3,(H,9,10)(H,11,12)
• InChIKey: LWJIUZZIQCPFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-acetamidothiophene-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-acetamidothiophene-3-carboxylic acid
• Synonyms: 2-(Acetylamino)-5-bromo-3-thiophenecarboxylic acid

Database IDs

• CAS Number: 1160474-66-7
• MDL Number: MFCD12025910
• PubChem SID: 162048236
• PubChem CID: 45588253

CALCULATED PROPERTIES

• Acid pKa: 3.7447534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6441578
• LogD (pH = 7.4): -0.8872233
• Log P: 2.3997257
• Molar Refractivity: 51.2256 cm^3
• Polarizability: 19.48435 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%