ethyl 5-(propan-2-yl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 798473
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: o1nc(cc1C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C9H13NO3/c1-4-12-9(11)7-5-8(6(2)3)13-10-7/h5-6H,4H2,1-3H3
• InChIKey: PVQVIEIJKPRYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(propan-2-yl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-isopropyl-1,2-oxazole-3-carboxylate
• Synonyms: ethyl 5-isopropyl-3-isoxazolecarboxylate

Database IDs

• CAS Number: 91240-30-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.170983
• LogD (pH = 7.4): 2.170983
• Log P: 1.970983
• Molar Refractivity: 48.0472 cm^3
• Polarizability: 18.09068 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%