4-bromo-3-methylthiophene-2-carboxamide

• ChemBase ID: 814523
• Molecular Formular: C6H6BrNOS
• Molecular Mass: 220.08694
• Monoisotopic Mass: 218.93534682
• SMILES: s1c(c(c(c1)Br)C)C(=O)N
• Canonical SMILES: NC(=O)c1scc(c1C)Br
• InChI: InChI=1S/C6H6BrNOS/c1-3-4(7)2-10-5(3)6(8)9/h2H,1H3,(H2,8,9)
• InChIKey: UZPIBVSMMJDVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: 4-bromo-3-methylthiophene-2-carboxamide
• Synonyms: 4-bromo-3-methylthiophene-2-carboxamide

Database IDs

• CAS Number: 945557-05-1

CALCULATED PROPERTIES

• Acid pKa: 13.961575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0189414
• LogD (pH = 7.4): 2.0189416
• Log P: 2.0189414
• Molar Refractivity: 44.6903 cm^3
• Polarizability: 16.648138 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%