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

• ChemBase ID: 43763
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1C(=O)C(Oc2c1cc(C(=O)OC)cc2)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)C(O2)C
• InChI: InChI=1S/C11H11NO4/c1-6-10(13)12-8-5-7(11(14)15-2)3-4-9(8)16-6/h3-6H,1-2H3,(H,12,13)
• InChIKey: TZBHFXRCAVZUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179950-77-7
• MDL Number: MFCD11100232
• PubChem SID: 162048526
• PubChem CID: 10656590

CALCULATED PROPERTIES

• Acid pKa: 11.361806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3268546
• LogD (pH = 7.4): 1.3268101
• Log P: 1.3268552
• Molar Refractivity: 57.3443 cm^3
• Polarizability: 21.480795 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%