ethyl [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formate

• ChemBase ID: 81279
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1c(cc(o1)C)NC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C8H10N2O4/c1-3-13-8(12)7(11)9-6-4-5(2)14-10-6/h4H,3H2,1-2H3,(H,9,10,11)
• InChIKey: GDURGQHLMZRDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formate
• Synonyms: ethyl 2-[(5-methylisoxazol-3-yl)amino]-2-oxoacetate; ethyl [(5-methylisoxazol-3-yl)amino](oxo)acetate

Database IDs

• MDL Number: MFCD00102991
• PubChem SID: 162068398
• PubChem CID: 1799292

CALCULATED PROPERTIES

• Acid pKa: 10.029264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0651375
• LogD (pH = 7.4): 1.0641822
• Log P: 1.0651499
• Molar Refractivity: 49.1388 cm^3
• Polarizability: 17.596207 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.378

Product Information

• Purity: 95+%