5-ethyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 30278
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(noc(c1)CC)C(=O)O
• Canonical SMILES: CCc1onc(c1)C(=O)O
• InChI: InChI=1S/C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)
• InChIKey: TULZZUANLRGWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-Ethyl-isoxazole-3-carboxylic acid; 5-ethylisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 52320-59-9
• MDL Number: MFCD05864544
• PubChem SID: 160993585
• PubChem CID: 6483811

CALCULATED PROPERTIES

• Acid pKa: 3.9150357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4878983
• LogD (pH = 7.4): -2.1024504
• Log P: 1.1033082
• Molar Refractivity: 34.0579 cm^3
• Polarizability: 12.401892 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%