5-ethyl-3-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 17909
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(c(onc1C)CC)C(=O)O
• Canonical SMILES: CCc1onc(c1C(=O)O)C
• InChI: InChI=1S/C7H9NO3/c1-3-5-6(7(9)10)4(2)8-11-5/h3H2,1-2H3,(H,9,10)
• InChIKey: QEBFYEKSQILKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-3-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-Ethyl-3-methyl-isoxazole-4-carboxylic acid; 5-ethyl-3-methyl-1,2-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 69083-54-1
• MDL Number: MFCD05266744
• PubChem SID: 160981216
• PubChem CID: 3918899

CALCULATED PROPERTIES

• Acid pKa: 3.7590466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89479625
• LogD (pH = 7.4): -2.4327106
• Log P: 0.848828
• Molar Refractivity: 39.0214 cm^3
• Polarizability: 14.134507 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.214

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%