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

• ChemBase ID: 114848
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(onc1C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)onc1C
• InChI: InChI=1S/C7H10N2O3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3
• InChIKey: ULIKRPZEQZFBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: ethyl 5-amino-3-methylisoxazole-4-carboxylate; 5-Amino-3-methyl-isoxazole-4-carboxylic acid ethyl ester; ethyl 5-amino-3-methyl-4-isoxazolecarboxylate

Database IDs

• CAS Number: 25786-72-5
• MDL Number: MFCD03820571
• PubChem SID: 162099793
• PubChem CID: 713870

CALCULATED PROPERTIES

• Acid pKa: 13.254883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.739725
• LogD (pH = 7.4): 0.7398097
• Log P: 0.73981136
• Molar Refractivity: 42.8191 cm^3
• Polarizability: 15.606941 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Partition Coefficient: 0.427
• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%; 95+%; 97%; 98%