4-(2-oxo-1,3-oxazolidin-3-yl)butanoic acid

• ChemBase ID: 260292
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1(=O)N(CCCC(=O)O)CCO1
• Canonical SMILES: OC(=O)CCCN1CCOC1=O
• InChI: InChI=1S/C7H11NO4/c9-6(10)2-1-3-8-4-5-12-7(8)11/h1-5H2,(H,9,10)
• InChIKey: AKFCIHCFICKKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,3-oxazolidin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-oxazolidin-3-yl)butanoic acid
• Synonyms: 4-(2-oxo-1,3-oxazolidin-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD11131208
• PubChem SID: 164316202
• PubChem CID: 28395442

CALCULATED PROPERTIES

• Acid pKa: 4.169953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4786755
• LogD (pH = 7.4): -3.185187
• Log P: -0.13151276
• Molar Refractivity: 39.4529 cm^3
• Polarizability: 15.484886 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.048

Product Information

• Purity: 95%