2-bromo-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide

• ChemBase ID: 32326
• Molecular Formular: C13H16BrNO3
• Molecular Mass: 314.17504
• Monoisotopic Mass: 313.03135538
• SMILES: N(c1c(OCC2OCCC2)cccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C13H16BrNO3/c14-8-13(16)15-11-5-1-2-6-12(11)18-9-10-4-3-7-17-10/h1-2,5-6,10H,3-4,7-9H2,(H,15,16)
• InChIKey: AGGKSVJEGVKIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
• Synonyms: 2-Bromo-N-[2-(tetrahydro-2-furanylmethoxy)phenyl]-acetamide

Database IDs

• MDL Number: MFCD12026607
• PubChem SID: 160995633
• PubChem CID: 46736649

CALCULATED PROPERTIES

• Acid pKa: 12.125146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1947129
• LogD (pH = 7.4): 2.1947052
• Log P: 2.194713
• Molar Refractivity: 73.3756 cm^3
• Polarizability: 27.829937 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false