diethyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 17924
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(noc1CC)CC)C(=O)O
• Canonical SMILES: CCc1onc(c1C(=O)O)CC
• InChI: InChI=1S/C8H11NO3/c1-3-5-7(8(10)11)6(4-2)12-9-5/h3-4H2,1-2H3,(H,10,11)
• InChIKey: BLZLCWBWUXIGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: diethyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3,5-Diethyl-isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 216700-85-5
• MDL Number: MFCD04117280
• PubChem SID: 160981231
• PubChem CID: 2758242

CALCULATED PROPERTIES

• Acid pKa: 3.755686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19704472
• LogD (pH = 7.4): -1.7334293
• Log P: 1.5493639
• Molar Refractivity: 43.6483 cm^3
• Polarizability: 15.950139 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false