methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 804439
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: o1nc(c(c1N)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(N)onc1C
• InChI: InChI=1S/C6H8N2O3/c1-3-4(6(9)10-2)5(7)11-8-3/h7H2,1-2H3
• InChIKey: SSWHJCSREUYXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: METHYL 5-AMINO-3-METHYLISOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 23286-53-5

CALCULATED PROPERTIES

• Acid pKa: 13.261065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38291693
• LogD (pH = 7.4): 0.38300174
• Log P: 0.3830034
• Molar Refractivity: 38.0705 cm^3
• Polarizability: 13.795962 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%