3-[2-(4-aminophenyl)ethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 264856
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1(=O)N(CCc2ccc(N)cc2)CCO1
• Canonical SMILES: O=C1OCCN1CCc1ccc(cc1)N
• InChI: InChI=1S/C11H14N2O2/c12-10-3-1-9(2-4-10)5-6-13-7-8-15-11(13)14/h1-4H,5-8,12H2
• InChIKey: UFZDPIAAXRLUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-aminophenyl)ethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[2-(4-aminophenyl)ethyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[2-(4-aminophenyl)ethyl]-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD12190339
• PubChem SID: 164320766
• PubChem CID: 10703476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0219389
• LogD (pH = 7.4): 1.0486864
• Log P: 1.0490384
• Molar Refractivity: 57.9819 cm^3
• Polarizability: 21.853651 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%