ethyl 6-methoxy-1,2-benzoxazole-3-carboxylate

• ChemBase ID: 798456
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12onc(c1ccc(c2)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc2c1ccc(c2)OC
• InChI: InChI=1S/C11H11NO4/c1-3-15-11(13)10-8-5-4-7(14-2)6-9(8)16-12-10/h4-6H,3H2,1-2H3
• InChIKey: VLXHPBNAZNALMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methoxy-1,2-benzoxazole-3-carboxylate
• IUPAC Traditional name: ethyl 6-methoxy-1,2-benzoxazole-3-carboxylate
• Synonyms: 6-methoxy-1,2-benzisoxazole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 57764-51-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.745133
• LogD (pH = 7.4): 1.745133
• Log P: 1.745133
• Molar Refractivity: 56.6928 cm^3
• Polarizability: 22.644424 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%