ethyl 5-propyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 37956
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(noc(c1)CCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)CCC
• InChI: InChI=1S/C9H13NO3/c1-3-5-7-6-8(10-13-7)9(11)12-4-2/h6H,3-5H2,1-2H3
• InChIKey: VSYYQHJRGRPPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-propyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-propyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-propylisoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD08701219
• PubChem SID: 161001263
• PubChem CID: 23006224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0505788
• LogD (pH = 7.4): 2.0505788
• Log P: 2.0505788
• Molar Refractivity: 48.1766 cm^3
• Polarizability: 18.091038 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false