ethyl 4-cyclopropanecarbonyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 42783
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(noc1)C(=O)OCC)C(=O)C1CC1
• Canonical SMILES: CCOC(=O)c1nocc1C(=O)C1CC1
• InChI: InChI=1S/C10H11NO4/c1-2-14-10(13)8-7(5-15-11-8)9(12)6-3-4-6/h5-6H,2-4H2,1H3
• InChIKey: RVVIFCSUZZBKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclopropanecarbonyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-cyclopropanecarbonyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-(cyclopropylcarbonyl)-3-isoxazolecarboxylate

Database IDs

• MDL Number: MFCD09152707
• PubChem SID: 162047546
• PubChem CID: 24213752

CALCULATED PROPERTIES

• Acid pKa: 15.661165
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2213702
• LogD (pH = 7.4): 1.2213702
• Log P: 1.2213702
• Molar Refractivity: 51.7039 cm^3
• Polarizability: 19.411993 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59 °C; 57-59°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%