ethyl 2,5-dimethyl-1,3-oxazole-4-carboxylate

• ChemBase ID: 77250
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: o1c(c(C(=O)OCC)nc1C)C
• Canonical SMILES: CCOC(=O)c1nc(oc1C)C
• InChI: InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)12-6(3)9-7/h4H2,1-3H3
• InChIKey: UIJNXKDPFUQGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-1,3-oxazole-4-carboxylate
• Synonyms: 2,5-Dimethyl-4-(ethoxycarbonyl)-1,3-oxazole; Ethyl 2,5-dimethyl-1,3-oxazole-4-carboxylate, tech; ethyl 2,5-dimethyl-1,3-oxazole-4-carboxylate

Database IDs

• CAS Number: 23000-15-9
• MDL Number: MFCD06797465
• PubChem SID: 162042123
• PubChem CID: 7127789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7838981
• LogD (pH = 7.4): 0.7838985
• Log P: 0.7838985
• Molar Refractivity: 42.7597 cm^3
• Polarizability: 16.191082 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-115°C/10mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%