methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

• ChemBase ID: 44145
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(c2c(OCC1=O)cc(C(=O)OC)cc2)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C11H11NO4/c1-12-8-4-3-7(11(14)15-2)5-9(8)16-6-10(12)13/h3-5H,6H2,1-2H3
• InChIKey: FEINYHJHLMHJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
• IUPAC Traditional name: methyl 4-methyl-3-oxo-2H-1,4-benzoxazine-7-carboxylate
• Synonyms: Methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

Database IDs

• CAS Number: 201294-27-1
• MDL Number: MFCD11553034
• PubChem SID: 162048908
• PubChem CID: 10560922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.622157
• LogD (pH = 7.4): 0.622157
• Log P: 0.622157
• Molar Refractivity: 55.9663 cm^3
• Polarizability: 21.480686 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 151 °C; 148-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%