5-bromo-N-butylfuran-2-carboxamide

• ChemBase ID: 311446
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1(oc(cc1)Br)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C9H12BrNO2/c1-2-3-6-11-9(12)7-4-5-8(10)13-7/h4-5H,2-3,6H2,1H3,(H,11,12)
• InChIKey: WLCPRUVNDNMRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-butylfuran-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-butylfuran-2-carboxamide
• Synonyms: 5-bromo-N-butyl-2-furamide

Database IDs

• CAS Number: 438617-12-0
• MDL Number: MFCD01354349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.900816
• LogD (pH = 7.4): 1.9008157
• Log P: 1.900816
• Molar Refractivity: 53.7024 cm^3
• Polarizability: 20.411257 Å^3
• Polar Surface Area: 42.24 Å^2