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

• ChemBase ID: 40327
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C1(C(=O)Nc2c(O1)cccc2)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1(C)Oc2ccccc2NC1=O
• InChI: InChI=1S/C12H13NO4/c1-3-16-11(15)12(2)10(14)13-8-6-4-5-7-9(8)17-12/h4-7H,3H2,1-2H3,(H,13,14)
• InChIKey: KBOOAIFNPGEURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
• Synonyms: Ethyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate; Ethyl 3,4-dihydro-2-methyl-3-oxo-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 154365-33-0
• MDL Number: MFCD04124540
• PubChem SID: 162045090
• PubChem CID: 3378326

CALCULATED PROPERTIES

• Acid pKa: 11.194659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.684399
• LogD (pH = 7.4): 1.6843337
• Log P: 1.6843998
• Molar Refractivity: 61.0362 cm^3
• Polarizability: 23.337112 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

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

Product Information

• Purity: >95%