5-tert-butyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 90897
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: n1coc(c1C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1ncoc1C(C)(C)C
• InChI: InChI=1S/C8H11NO3/c1-8(2,3)6-5(7(10)11)9-4-12-6/h4H,1-3H3,(H,10,11)
• InChIKey: ZCFUUADBHFEUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(tert-Butyl)-1,3-oxazole-4-carboxylic acid 97%

Database IDs

• MDL Number: MFCD07376154
• PubChem SID: 162077606
• PubChem CID: 22055236

CALCULATED PROPERTIES

• Acid pKa: 3.7471147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3296907
• LogD (pH = 7.4): -1.8622601
• Log P: 1.4236279
• Molar Refractivity: 42.195 cm^3
• Polarizability: 16.024162 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true