6-methyl-4,12-dioxa-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-13-one

• ChemBase ID: 255115
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c12c(cc3c(n1)C(=O)OCC3)c(no2)C
• Canonical SMILES: O=C1OCCc2c1nc1onc(c1c2)C
• InChI: InChI=1S/C10H8N2O3/c1-5-7-4-6-2-3-14-10(13)8(6)11-9(7)15-12-5/h4H,2-3H2,1H3
• InChIKey: XOJJQEZKIJUHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4,12-dioxa-2,5-diazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-13-one
• IUPAC Traditional name: 6-methyl-4,12-dioxa-2,5-diazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-13-one
• Synonyms: 3-methyl-5,6-dihydro-8H-isoxazolo[5,4-b]pyrano[4,3-e]pyridin-8-one

Database IDs

• MDL Number: MFCD09971436
• PubChem SID: 164311025
• PubChem CID: 28819147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8670433
• LogD (pH = 7.4): 0.8670447
• Log P: 0.8670447
• Molar Refractivity: 51.1778 cm^3
• Polarizability: 19.636786 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%