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

• ChemBase ID: 51365
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1(c2c(NC(=O)CO2)cc(c1)OC)C(=O)OC
• Canonical SMILES: COc1cc2NC(=O)COc2c(c1)C(=O)OC
• InChI: InChI=1S/C11H11NO5/c1-15-6-3-7(11(14)16-2)10-8(4-6)12-9(13)5-17-10/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: WANGXTVDARRWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140365
• PubChem SID: 162056128
• PubChem CID: 50853261

CALCULATED PROPERTIES

• Acid pKa: 11.275527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6004189
• LogD (pH = 7.4): 0.6003647
• Log P: 0.60041964
• Molar Refractivity: 59.3136 cm^3
• Polarizability: 22.213102 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%