methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate

• ChemBase ID: 41505
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C11H11NO4/c1-15-11(14)5-7-2-3-9-8(4-7)12-10(13)6-16-9/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: BSLHZQGTOQQCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetate
• Synonyms: Methyl (3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)acetate; Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate

Database IDs

• CAS Number: 866038-49-5
• MDL Number: MFCD04125579
• PubChem SID: 162046268
• PubChem CID: 3785484

CALCULATED PROPERTIES

• Acid pKa: 11.5931225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53825593
• LogD (pH = 7.4): 0.5382298
• Log P: 0.5382563
• Molar Refractivity: 56.9018 cm^3
• Polarizability: 21.505686 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%