ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 101815
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: c1(noc(c1)CO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)CO
• InChI: InChI=1S/C7H9NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3,9H,2,4H2,1H3
• InChIKey: ZWVVVEYXDQMHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
• Synonyms: ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 123770-62-7
• MDL Number: MFCD08273501
• PubChem SID: 162087172
• PubChem CID: 8027233

CALCULATED PROPERTIES

• Acid pKa: 13.1903715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.036577806
• LogD (pH = 7.4): 0.036577113
• Log P: 0.036577817
• Molar Refractivity: 40.5953 cm^3
• Polarizability: 15.21035 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%