ethyl 2-(propan-2-yl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 815365
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: o1c(nc(c1)C(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)c1coc(n1)C(C)C
• InChI: InChI=1S/C9H13NO3/c1-4-12-9(11)7-5-13-8(10-7)6(2)3/h5-6H,4H2,1-3H3
• InChIKey: ZJVPOLAXQXKZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(propan-2-yl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-isopropyl-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-isopropyloxazole-4-carboxylate

Database IDs

• CAS Number: 1060814-30-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0278592
• LogD (pH = 7.4): 2.0278592
• Log P: 1.8278593
• Molar Refractivity: 46.8114 cm^3
• Polarizability: 18.085157 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%