4,5-dibromothiophene-2-carboxamide

• ChemBase ID: 816104
• Molecular Formular: C5H3Br2NOS
• Molecular Mass: 284.95642
• Monoisotopic Mass: 282.83020872
• SMILES: s1c(cc(c1Br)Br)C(=O)N
• Canonical SMILES: NC(=O)c1sc(c(c1)Br)Br
• InChI: InChI=1S/C5H3Br2NOS/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H2,8,9)
• InChIKey: RDJYZDZDPDUJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromothiophene-2-carboxamide
• IUPAC Traditional name: 4,5-dibromothiophene-2-carboxamide
• Synonyms: 4,5-DIBROMOTHIOPHENE-2-CARBOXAMIDE

Database IDs

• CAS Number: 171851-27-7

CALCULATED PROPERTIES

• Acid pKa: 12.719714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4402688
• LogD (pH = 7.4): 2.4402707
• Log P: 2.4402688
• Molar Refractivity: 46.4318 cm^3
• Polarizability: 18.168514 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%