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

• ChemBase ID: 51363
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: c12c([nH]c(=O)o1)cc(C(=O)OC)cc2OC
• Canonical SMILES: COC(=O)c1cc(OC)c2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C10H9NO5/c1-14-7-4-5(9(12)15-2)3-6-8(7)16-10(13)11-6/h3-4H,1-2H3,(H,11,13)
• InChIKey: BVONGQIOYMDMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140363
• PubChem SID: 162056126
• PubChem CID: 50853255

CALCULATED PROPERTIES

• Acid pKa: 9.256996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.17736
• LogD (pH = 7.4): 1.171738
• Log P: 1.1774323
• Molar Refractivity: 54.7527 cm^3
• Polarizability: 20.386904 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 212 °C; 211-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%