ethyl [(1,2-oxazol-3-yl)carbamoyl]formate

• ChemBase ID: 118427
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: C(=O)(Nc1nocc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccon1
• InChI: InChI=1S/C7H8N2O4/c1-2-12-7(11)6(10)8-5-3-4-13-9-5/h3-4H,2H2,1H3,(H,8,9,10)
• InChIKey: PJYNXYKROUYIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(1,2-oxazol-3-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(1,2-oxazol-3-yl)carbamoyl]formate
• Synonyms: ethyl (isoxazol-3-ylamino)(oxo)acetate

Database IDs

• MDL Number: MFCD16631953
• PubChem SID: 162090244
• PubChem CID: 45496753

CALCULATED PROPERTIES

• Acid pKa: 10.024339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86557627
• LogD (pH = 7.4): 0.8646098
• Log P: 0.8655886
• Molar Refractivity: 43.9891 cm^3
• Polarizability: 15.859886 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.285

Product Information

• Purity: 95+%