12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-13-one

• ChemBase ID: 254919
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: c12n3c(ncn3)ncc1CCOC2=O
• Canonical SMILES: O=C1OCCc2c1n1ncnc1nc2
• InChI: InChI=1S/C8H6N4O2/c13-7-6-5(1-2-14-7)3-9-8-10-4-11-12(6)8/h3-4H,1-2H2
• InChIKey: VTFYQBSWPWKVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• IUPAC Traditional name: 12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• Synonyms: 6,7-dihydro-9H-pyrano[4,3-e][1,2,4]triazolo[1,5-a]pyrimidin-9-one

Database IDs

• MDL Number: MFCD09863426
• PubChem SID: 164310829
• PubChem CID: 25489752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.024081308
• LogD (pH = 7.4): -0.02408082
• Log P: -0.024080813
• Molar Refractivity: 58.8173 cm^3
• Polarizability: 17.183466 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.0050

Product Information

• Purity: 95%