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

• ChemBase ID: 60409
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(nc(oc1)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)C1CC1
• InChI: InChI=1S/C9H11NO3/c1-2-12-9(11)7-5-13-8(10-7)6-3-4-6/h5-6H,2-4H2,1H3
• InChIKey: ZKSHYKWYYPNWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyclopropyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-cyclopropyl-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 2-cyclopropyl-1,3-oxazole-4-carboxylate; ETHYL 2-CYCLOPROPYLOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 1060816-03-6
• MDL Number: MFCD11976754
• PubChem SID: 162026150
• PubChem CID: 53399652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5641334
• LogD (pH = 7.4): 1.5641334
• Log P: 1.3641334
• Molar Refractivity: 45.0092 cm^3
• Polarizability: 17.376596 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

Product Information

• Purity: 98%