ethyl 3-(dimethyl-1,2-oxazol-4-yl)propanoate

• ChemBase ID: 60328
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: o1c(c(c(n1)C)CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C10H15NO3/c1-4-13-10(12)6-5-9-7(2)11-14-8(9)3/h4-6H2,1-3H3
• InChIKey: ZSIKUODTTWGBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(dimethyl-1,2-oxazol-4-yl)propanoate
• IUPAC Traditional name: ethyl 3-(dimethyl-1,2-oxazol-4-yl)propanoate
• Synonyms: Ethyl 3-(3,5-dimethylisoxazol-4-yl)propanoate

Database IDs

• MDL Number: MFCD08701376
• PubChem SID: 162026069
• PubChem CID: 13974746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2536879
• LogD (pH = 7.4): 1.253741
• Log P: 1.2537416
• Molar Refractivity: 52.6675 cm^3
• Polarizability: 19.854021 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