ethyl 1,3-benzoxazole-6-carboxylate

• ChemBase ID: 292398
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: CCOC(=O)c1cc2c(cc1)nco2
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)ocn2
• InChI: InChI=1S/C10H9NO3/c1-2-13-10(12)7-3-4-8-9(5-7)14-6-11-8/h3-6H,2H2,1H3
• InChIKey: MJICUCWKZPFKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-benzoxazole-6-carboxylate
• IUPAC Traditional name: ethyl 1,3-benzoxazole-6-carboxylate
• Synonyms: Ethyl benzo[d]oxazole-6-carboxylate

Database IDs

• CAS Number: 1355171-03-7
• PubChem SID: 180677929
• PubChem CID: 70701062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6801498
• LogD (pH = 7.4): 1.6801503
• Log P: 1.6801503
• Molar Refractivity: 49.497 cm^3
• Polarizability: 20.092081 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%