methyl 5-methoxy-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51364
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: c1(c2c([nH]c(=O)o2)cc(c1)OC)C(=O)OC
• Canonical SMILES: COc1cc2[nH]c(=O)oc2c(c1)C(=O)OC
• InChI: InChI=1S/C10H9NO5/c1-14-5-3-6(9(12)15-2)8-7(4-5)11-10(13)16-8/h3-4H,1-2H3,(H,11,13)
• InChIKey: PAJGWNRLXGIMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-2-oxo-3H-1,3-benzoxazole-7-carboxylate
• Synonyms: Methyl 5-methoxy-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate

Database IDs

• MDL Number: MFCD16140364
• PubChem SID: 162056127
• PubChem CID: 50853258

CALCULATED PROPERTIES

• Acid pKa: 9.260068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1773607
• LogD (pH = 7.4): 1.1717778
• Log P: 1.1774323
• Molar Refractivity: 54.7527 cm^3
• Polarizability: 20.387302 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246 °C; 244-246°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%