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

• ChemBase ID: 37955
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(cc(no1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C9H13NO3/c1-4-12-9(11)8-5-7(6(2)3)10-13-8/h5-6H,4H2,1-3H3
• InChIKey: SZORJEQCHPOLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028403
• PubChem SID: 161001262
• PubChem CID: 25220784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9929694
• LogD (pH = 7.4): 1.9929695
• Log P: 1.9929695
• Molar Refractivity: 47.9443 cm^3
• Polarizability: 18.08721 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false