ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate

• ChemBase ID: 247758
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: c1(c(nc(o1)NC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc(nc1C)NC
• InChI: InChI=1S/C8H12N2O3/c1-4-12-7(11)6-5(2)10-8(9-3)13-6/h4H2,1-3H3,(H,9,10)
• InChIKey: CONYDDRYGDXVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate
• Synonyms: ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate

Database IDs

• PubChem SID: 164303668
• PubChem CID: 71758298

CALCULATED PROPERTIES

• Acid pKa: 13.276016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48382118
• LogD (pH = 7.4): 0.483821
• Log P: 0.48382154
• Molar Refractivity: 47.6774 cm^3
• Polarizability: 17.42813 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%