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

• ChemBase ID: 263072
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C1(=O)N(CCC(=O)O)CCO1
• Canonical SMILES: OC(=O)CCN1CCOC1=O
• InChI: InChI=1S/C6H9NO4/c8-5(9)1-2-7-3-4-11-6(7)10/h1-4H2,(H,8,9)
• InChIKey: BEFOFDIMBJZEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11045821
• PubChem SID: 164318982
• PubChem CID: 28395428

CALCULATED PROPERTIES

• Acid pKa: 4.0213113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9092058
• LogD (pH = 7.4): -3.5668926
• Log P: -0.42017397
• Molar Refractivity: 34.6979 cm^3
• Polarizability: 13.681071 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.239

Product Information

• Purity: 95%