1,3-oxazol-5-yl propanoate

• ChemBase ID: 297086
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: CCC(=O)Oc1cnco1
• Canonical SMILES: CCC(=O)Oc1cnco1
• InChI: InChI=1S/C6H7NO3/c1-2-5(8)10-6-3-7-4-9-6/h3-4H,2H2,1H3
• InChIKey: MXXXANAQMUOMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-5-yl propanoate
• IUPAC Traditional name: 1,3-oxazol-5-yl propanoate
• Synonyms: Oxazole-5-carboxylic acid ethyl ester; Ethyl oxazole-5-carboxylate; 噁唑-5-羧酸乙酯

Database IDs

• CAS Number: 118994-89-1
• MDL Number: MFCD04114930
• Beilstein Number: 83084416
• PubChem SID: 180682617
• PubChem CID: 73995141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31222486
• LogD (pH = 7.4): 0.312225
• Log P: 0.31222504
• Molar Refractivity: 31.78 cm^3
• Polarizability: 12.698636 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/2.25mm
• Refractive Index: 1.4695

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%