methyl 7-methoxy-1,3-benzoxazole-5-carboxylate

• ChemBase ID: 50967
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c12c(nco2)cc(C(=O)OC)cc1OC
• Canonical SMILES: COC(=O)c1cc(OC)c2c(c1)nco2
• InChI: InChI=1S/C10H9NO4/c1-13-8-4-6(10(12)14-2)3-7-9(8)15-5-11-7/h3-5H,1-2H3
• InChIKey: CHLOLBJKPXUMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methoxy-1,3-benzoxazole-5-carboxylate
• IUPAC Traditional name: methyl 7-methoxy-1,3-benzoxazole-5-carboxylate
• Synonyms: Methyl 7-methoxy-1,3-benzoxazole-5-carboxylate

Database IDs

• MDL Number: MFCD14584793
• PubChem SID: 162055730
• PubChem CID: 50853148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1656706
• LogD (pH = 7.4): 1.1656711
• Log P: 1.1656711
• Molar Refractivity: 51.2116 cm^3
• Polarizability: 20.795868 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%