ethyl 2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetate

• ChemBase ID: 113254
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c12c(ncn(c1=O)CC(=O)OCC)c1c(o2)cccc1
• Canonical SMILES: CCOC(=O)Cn1cnc2c(c1=O)oc1c2cccc1
• InChI: InChI=1S/C14H12N2O4/c1-2-19-11(17)7-16-8-15-12-9-5-3-4-6-10(9)20-13(12)14(16)18/h3-6,8H,2,7H2,1H3
• InChIKey: XFCDCMOHPWFCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetate
• IUPAC Traditional name: ethyl 2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetate
• Synonyms: ethyl (4-oxo[1]benzofuro[3,2-{d}]pyrimidin-3(4{H})-yl)acetate

Database IDs

• MDL Number: MFCD05895363
• PubChem SID: 162097925
• PubChem CID: 4048783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0082235
• LogD (pH = 7.4): 1.0082277
• Log P: 1.0082277
• Molar Refractivity: 72.117 cm^3
• Polarizability: 27.531044 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.562

Product Information

• Purity: 95+%