methyl 5-amino-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylate

• ChemBase ID: 35834
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c(noc1N)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1C(=O)OC)N
• InChI: InChI=1S/C12H12N2O4/c1-16-8-5-3-7(4-6-8)10-9(12(15)17-2)11(13)18-14-10/h3-6H,13H2,1-2H3
• InChIKey: FXJAOHIVEHBKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylate
• Synonyms: Methyl 5-amino-3-(4-methoxyphenyl)isoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD12027405
• PubChem SID: 160999141
• PubChem CID: 25219813

CALCULATED PROPERTIES

• Acid pKa: 13.071685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1270258
• LogD (pH = 7.4): 2.1270366
• Log P: 2.1270378
• Molar Refractivity: 64.7064 cm^3
• Polarizability: 25.362984 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false