N-[3-(2-bromoacetamido)phenyl]furan-2-carboxamide

• ChemBase ID: 32406
• Molecular Formular: C13H11BrN2O3
• Molecular Mass: 323.14204
• Monoisotopic Mass: 321.99530422
• SMILES: C(=O)(c1occc1)Nc1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C13H11BrN2O3/c14-8-12(17)15-9-3-1-4-10(7-9)16-13(18)11-5-2-6-19-11/h1-7H,8H2,(H,15,17)(H,16,18)
• InChIKey: DVRUTAHFTFTWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-bromoacetamido)phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[3-(2-bromoacetamido)phenyl]furan-2-carboxamide
• Synonyms: N-{3-[(2-Bromoacetyl)amino]phenyl}-2-furamide

Database IDs

• MDL Number: MFCD07573794
• PubChem SID: 160995713
• PubChem CID: 46736722

CALCULATED PROPERTIES

• Acid pKa: 10.127713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.085917
• LogD (pH = 7.4): 2.085155
• Log P: 2.0859268
• Molar Refractivity: 76.5821 cm^3
• Polarizability: 27.526426 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false