ethyl 5-(2-methylpropyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 798735
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: o1nc(cc1CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C10H15NO3/c1-4-13-10(12)9-6-8(14-11-9)5-7(2)3/h6-7H,4-5H2,1-3H3
• InChIKey: CGNLTWQLWBVTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-methylpropyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2-methylpropyl)-1,2-oxazole-3-carboxylate
• Synonyms: 5-(2-methylpropyl)-3-isoxazolecarboxylic acid ethyl ester

Database IDs

• CAS Number: 110578-27-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.537598
• LogD (pH = 7.4): 2.537598
• Log P: 2.3375978
• Molar Refractivity: 52.7252 cm^3
• Polarizability: 19.918882 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%