3-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoic acid

• ChemBase ID: 269931
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)OCC1)C(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC(N1CCOC1=O)c1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-11(15)8-10(9-4-2-1-3-5-9)13-6-7-17-12(13)16/h1-5,10H,6-8H2,(H,14,15)
• InChIKey: YNSLINIWXMFCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoic acid
• Synonyms: 3-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD11215176
• PubChem SID: 164325841
• PubChem CID: 10376767

CALCULATED PROPERTIES

• Molar Refractivity: 58.9807 cm^3
• Polarizability: 23.11882 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2226877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06682867
• LogD (pH = 7.4): -1.6538255
• Log P: 1.3640662

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%