ethyl 5-amino-3-(3,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylate

• ChemBase ID: 35836
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: c1(c(noc1N)c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)onc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H16N2O5/c1-4-20-14(17)11-12(16-21-13(11)15)8-5-6-9(18-2)10(7-8)19-3/h5-7H,4,15H2,1-3H3
• InChIKey: ZLOCURQSXNLTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-(3,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-(3,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-amino-3-(3,4-dimethoxyphenyl)isoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD12027407
• PubChem SID: 160999143
• PubChem CID: 25219814

CALCULATED PROPERTIES

• Acid pKa: 13.058828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.326164
• LogD (pH = 7.4): 2.3261733
• Log P: 2.3261743
• Molar Refractivity: 75.9182 cm^3
• Polarizability: 29.738995 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false