methyl 8-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

• ChemBase ID: 50960
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c12c(OCC(=O)N1)c(cc(C(=O)OC)c2)OC
• Canonical SMILES: COC(=O)c1cc2NC(=O)COc2c(c1)OC
• InChI: InChI=1S/C11H11NO5/c1-15-8-4-6(11(14)16-2)3-7-10(8)17-5-9(13)12-7/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: FNBPKBFMTQVPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• IUPAC Traditional name: methyl 8-methoxy-3-oxo-2,4-dihydro-1,4-benzoxazine-6-carboxylate
• Synonyms: Methyl 8-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

Database IDs

• CAS Number: 219477-26-6
• MDL Number: MFCD14584786
• PubChem SID: 162055723
• PubChem CID: 10752339

CALCULATED PROPERTIES

• Acid pKa: 11.279285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6004189
• LogD (pH = 7.4): 0.60036516
• Log P: 0.60041964
• Molar Refractivity: 59.3136 cm^3
• Polarizability: 22.21275 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%