ethyl 5-tert-butyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 67928
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: o1nc(cc1C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)C(C)(C)C
• InChI: InChI=1S/C10H15NO3/c1-5-13-9(12)7-6-8(14-11-7)10(2,3)4/h6H,5H2,1-4H3
• InChIKey: FDLIJPQDQLVOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-tert-butyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-tert-butylisoxazole-3-carboxylate; Ethyl 5-(tert-butyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 91252-54-9
• MDL Number: MFCD00085057
• PubChem SID: 162033663
• PubChem CID: 16765306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5489838
• LogD (pH = 7.4): 2.5489838
• Log P: 2.3489838
• Molar Refractivity: 52.4453 cm^3
• Polarizability: 19.918161 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%