ethyl 2-methyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate

• ChemBase ID: 40329
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: C1(C(=O)Nc2c(O1)cccn2)(C(=O)OCC)C
• Canonical SMILES: CC1(Oc2cccnc2NC1=O)C(=O)OCC
• InChI: InChI=1S/C11H12N2O4/c1-3-16-10(15)11(2)9(14)13-8-7(17-11)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,12,13,14)
• InChIKey: ONAUSXBUFNGCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
• Synonyms: Ethyl 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate; Ethyl 3,4-dihydro-2-methyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate

Database IDs

• MDL Number: MFCD04124547
• PubChem SID: 162045092
• PubChem CID: 3813418

CALCULATED PROPERTIES

• Acid pKa: 10.8540325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.053495
• LogD (pH = 7.4): 1.0609412
• Log P: 1.061185
• Molar Refractivity: 59.1928 cm^3
• Polarizability: 22.492186 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

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

Product Information

• Purity: >95%