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

• ChemBase ID: 250737
• Molecular Formular: C7H7NO6
• Molecular Mass: 201.13358
• Monoisotopic Mass: 201.02733695
• SMILES: c1(c(c(no1)C(=O)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)c1onc(c1O)C(=O)OC
• InChI: InChI=1S/C7H7NO6/c1-12-6(10)3-4(9)5(14-8-3)7(11)13-2/h9H,1-2H3
• InChIKey: OOXRCWZAGNGPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate
• Synonyms: dimethyl 4-hydroxyisoxazole-3,5-dicarboxylate

Database IDs

• CAS Number: 6620-30-0
• MDL Number: MFCD07686058
• PubChem SID: 164306647
• PubChem CID: 54692896

CALCULATED PROPERTIES

• Acid pKa: 4.997636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28040355
• LogD (pH = 7.4): -0.25274765
• Log P: 0.7970313
• Molar Refractivity: 43.037 cm^3
• Polarizability: 16.161867 Å^3
• Polar Surface Area: 98.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%