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

• ChemBase ID: 168125
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1c(ccc(c1)CC(=O)N)OCC1CO1
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OCC1CO1
• InChI: InChI=1S/C11H13NO3/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H2,12,13)
• InChIKey: SOGKXLVYZZXFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
• Synonyms: 2-(4-Oxiranylmethoxy-phenyl)-acetamide; 4-(2,3-Epoxypropoxy)phenylacetamide

Database IDs

• CAS Number: 29122-69-8
• PubChem SID: 162262257
• PubChem CID: 119857

CALCULATED PROPERTIES

• Acid pKa: 15.74459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48764685
• LogD (pH = 7.4): 0.48764685
• Log P: 0.48764685
• Molar Refractivity: 54.3957 cm^3
• Polarizability: 21.398647 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 165-167°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere