N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide

• ChemBase ID: 86391
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: O1C(C1)COc1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C11H13NO3/c1-8(13)12-9-2-4-10(5-3-9)14-6-11-7-15-11/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: OQAKYHCGYGLHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
• Synonyms: N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD00799226
• PubChem SID: 162073507
• PubChem CID: 2798712

CALCULATED PROPERTIES

• Acid pKa: 14.968965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8945515
• LogD (pH = 7.4): 0.8945515
• Log P: 0.8945515
• Molar Refractivity: 56.1289 cm^3
• Polarizability: 21.388912 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%