3-(3-methyl-5-oxo-4,5-dihydro-1,2-oxazol-4-yl)propanoic acid

• ChemBase ID: 255248
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: N1=C(C(C(=O)O1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1C(=NOC1=O)C
• InChI: InChI=1S/C7H9NO4/c1-4-5(2-3-6(9)10)7(11)12-8-4/h5H,2-3H2,1H3,(H,9,10)
• InChIKey: DEDBUEJPFDYZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-5-oxo-4,5-dihydro-1,2-oxazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)propanoic acid
• Synonyms: 3-(3-methyl-5-oxo-4,5-dihydroisoxazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD09971502
• PubChem SID: 164311158
• PubChem CID: 42951111

CALCULATED PROPERTIES

• Acid pKa: 3.9577432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0665839
• LogD (pH = 7.4): -2.7160714
• Log P: 0.48610857
• Molar Refractivity: 38.3103 cm^3
• Polarizability: 15.07984 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.34

Product Information

• Purity: 95%