ethyl 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate

• ChemBase ID: 257619
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n12c(c(cn2)C(=O)OCC)ncc2c1C(=O)OCC2
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc1c2C(=O)OCC1
• InChI: InChI=1S/C12H11N3O4/c1-2-18-11(16)8-6-14-15-9-7(5-13-10(8)15)3-4-19-12(9)17/h5-6H,2-4H2,1H3
• InChIKey: DYINSXCFGQLYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carboxylate
• IUPAC Traditional name: ethyl 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carboxylate
• Synonyms: ethyl 9-oxo-6,9-dihydro-7H-pyrano[4,3-e]pyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD11099933
• PubChem SID: 164313529
• PubChem CID: 39870202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7766232
• LogD (pH = 7.4): 0.77662414
• Log P: 0.77662414
• Molar Refractivity: 75.7599 cm^3
• Polarizability: 24.339464 Å^3
• Polar Surface Area: 82.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%