dimethyl-1,2-oxazol-4-yl propanoate

• ChemBase ID: 295629
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: CCC(=O)Oc1c(noc1C)C
• Canonical SMILES: CCC(=O)Oc1c(C)noc1C
• InChI: InChI=1S/C8H11NO3/c1-4-7(10)11-8-5(2)9-12-6(8)3/h4H2,1-3H3
• InChIKey: NPAZEQXGGBIJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazol-4-yl propanoate
• IUPAC Traditional name: dimethyl-1,2-oxazol-4-yl propanoate
• Synonyms: 3,5-Dimethylisoxazole-4-carboxylic acid ethyl ester; Ethyl 3,5-dimethylisoxazole-4-carboxylate; 3,5-二甲基异噁唑-4-甲酸乙脂

Database IDs

• CAS Number: 17147-42-1
• MDL Number: MFCD00052557
• PubChem SID: 180681160
• PubChem CID: 13081017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9765153
• LogD (pH = 7.4): 0.97651947
• Log P: 0.9765195
• Molar Refractivity: 43.0005 cm^3
• Polarizability: 16.187847 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-89°C/2mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%