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

• ChemBase ID: 33674
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(noc(c1C)CC)C(=O)O
• Canonical SMILES: CCc1onc(c1C)C(=O)O
• InChI: InChI=1S/C7H9NO3/c1-3-5-4(2)6(7(9)10)8-11-5/h3H2,1-2H3,(H,9,10)
• InChIKey: NLPZJLKNFKANHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026904
• PubChem SID: 160996981
• PubChem CID: 25219329

CALCULATED PROPERTIES

• Acid pKa: 3.6980171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18399468
• LogD (pH = 7.4): -1.6895423
• Log P: 1.6167295
• Molar Refractivity: 39.0991 cm^3
• Polarizability: 14.141391 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