2-oxo-1,3-oxazolidine-5-carboxylic acid

• ChemBase ID: 238615
• Molecular Formular: C4H5NO4
• Molecular Mass: 131.0868
• Monoisotopic Mass: 131.02185765
• SMILES: C1(=O)OC(C(=O)O)CN1
• Canonical SMILES: O=C1NCC(O1)C(=O)O
• InChI: InChI=1S/C4H5NO4/c6-3(7)2-1-5-4(8)9-2/h2H,1H2,(H,5,8)(H,6,7)
• InChIKey: ITQZGBLSWNNLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,3-oxazolidine-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-1,3-oxazolidine-5-carboxylic acid
• Synonyms: 2-oxo-1,3-oxazolidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD19219047
• PubChem SID: 164294525
• PubChem CID: 14443190

CALCULATED PROPERTIES

• Acid pKa: 3.2010767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.945188
• LogD (pH = 7.4): -4.114162
• Log P: -0.66890645
• Molar Refractivity: 24.8471 cm^3
• Polarizability: 10.103955 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.563

Product Information

• Purity: 95%