3-amino-5-bromothiophene-2-carboxamide

• ChemBase ID: 814522
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: s1c(c(cc1Br)N)C(=O)N
• Canonical SMILES: Brc1cc(c(s1)C(=O)N)N
• InChI: InChI=1S/C5H5BrN2OS/c6-3-1-2(7)4(10-3)5(8)9/h1H,7H2,(H2,8,9)
• InChIKey: OENVOVSDQLMDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromothiophene-2-carboxamide
• IUPAC Traditional name: 3-amino-5-bromothiophene-2-carboxamide
• Synonyms: 3-amino-5-bromothiophene-2-carboxamide

Database IDs

• CAS Number: 494833-79-3

CALCULATED PROPERTIES

• Acid pKa: 14.400399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4925901
• LogD (pH = 7.4): 1.4925902
• Log P: 1.4925901
• Molar Refractivity: 43.5094 cm^3
• Polarizability: 16.13026 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%