5-ethyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 309654
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(C(=O)O)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)O
• InChI: InChI=1S/C6H7NO3/c1-2-5-4(6(8)9)3-7-10-5/h3H,2H2,1H3,(H,8,9)
• InChIKey: YGUUMRJFLRVBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-ethyl-4-isoxazolecarboxylic acid

Database IDs

• CAS Number: 134541-03-0
• MDL Number: MFCD07357474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81767315
• LogD (pH = 7.4): -2.456725
• Log P: 0.71745783
• Molar Refractivity: 34.4299 cm^3
• Polarizability: 12.397131 Å^3
• Polar Surface Area: 63.33 Å^2