5-bromo-N-propylfuran-2-carboxamide

• ChemBase ID: 28253
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: c1(oc(cc1)Br)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C8H10BrNO2/c1-2-5-10-8(11)6-3-4-7(9)12-6/h3-4H,2,5H2,1H3,(H,10,11)
• InChIKey: NYRGYNRETDYFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-propylfuran-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-propylfuran-2-carboxamide
• Synonyms: 5-Bromo-N-propyl-2-furamide

Database IDs

• CAS Number: 544442-03-7
• MDL Number: MFCD03378170
• PubChem SID: 160991560
• PubChem CID: 4179363

CALCULATED PROPERTIES

• Acid pKa: 13.687501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4562473
• LogD (pH = 7.4): 1.4562471
• Log P: 1.4562473
• Molar Refractivity: 49.1014 cm^3
• Polarizability: 18.61204 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false