3,5-diethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate

• ChemBase ID: 170677
• Molecular Formular: C9H11NO6
• Molecular Mass: 229.18674
• Monoisotopic Mass: 229.05863708
• SMILES: c1(c(noc1C(=O)OCC)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1onc(c1O)C(=O)OCC
• InChI: InChI=1S/C9H11NO6/c1-3-14-8(12)5-6(11)7(16-10-5)9(13)15-4-2/h11H,3-4H2,1-2H3
• InChIKey: VQAPFTIVWFDRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate
• Synonyms: 4-Hydroxy-3,5-isoxazoledicarboxylic Acid Diethyl Ester; 4-Hydroxy-3,5-isoxazoledicarboxylic Acid 3,5-Diethyl Ester

Database IDs

• CAS Number: 23468-99-7
• PubChem SID: 164226587
• PubChem CID: 54680552

CALCULATED PROPERTIES

• Acid pKa: 4.9943867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9922915
• LogD (pH = 7.4): 0.4609553
• Log P: 1.5106472
• Molar Refractivity: 52.5342 cm^3
• Polarizability: 19.752686 Å^3
• Polar Surface Area: 98.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-white Crystal