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

• ChemBase ID: 35835
• Molecular Formular: C17H22N2O6
• Molecular Mass: 350.36638
• Monoisotopic Mass: 350.14778643
• SMILES: c1(c(noc1N)c1cc(c(c(c1)OCC)OCC)OCC)C(=O)OC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)c1noc(c1C(=O)OC)N
• InChI: InChI=1S/C17H22N2O6/c1-5-22-11-8-10(9-12(23-6-2)15(11)24-7-3)14-13(17(20)21-4)16(18)25-19-14/h8-9H,5-7,18H2,1-4H3
• InChIKey: XZQDLVURIRAXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027406
• PubChem SID: 160999142
• PubChem CID: 3242551

CALCULATED PROPERTIES

• Acid pKa: 13.058283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.88211
• LogD (pH = 7.4): 2.882118
• Log P: 2.882119
• Molar Refractivity: 91.8786 cm^3
• Polarizability: 35.949245 Å^3
• Polar Surface Area: 106.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false