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

• ChemBase ID: 278070
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(ncoc1CC)C(=O)O
• Canonical SMILES: CCc1ocnc1C(=O)O
• InChI: InChI=1S/C6H7NO3/c1-2-4-5(6(8)9)7-3-10-4/h3H,2H2,1H3,(H,8,9)
• InChIKey: CLOYJOKTKPMQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 898227-93-5
• MDL Number: MFCD07376158
• PubChem SID: 164333980
• PubChem CID: 28064054

CALCULATED PROPERTIES

• Acid pKa: 3.7565973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0635155
• LogD (pH = 7.4): -2.6011446
• Log P: 0.68065417
• Molar Refractivity: 33.3253 cm^3
• Polarizability: 12.397714 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.073

Product Information

• Purity: 95%