ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate

• ChemBase ID: 71053
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H17NO4/c1-2-23-15(20)10-5-11-19-17(21)13-8-3-6-12-7-4-9-14(16(12)13)18(19)22/h3-4,6-9H,2,5,10-11H2,1H3
• InChIKey: GPSQYFSWXQQJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate; ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate
• IUPAC Traditional name: ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate; ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate
• Synonyms: ethyl 4-{2,4-dioxo-3- azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11- pentaen-3-yl}butanoate; Ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]-trideca-1(13),5,7,9,11- pentaen-3-yl}butanoate

Database IDs

• CAS Number: 150705-10-5
• MDL Number: MFCD00392161
• PubChem SID: 162036759
• PubChem CID: 3142998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.412935
• LogD (pH = 7.4): 2.412935
• Log P: 2.412935
• Molar Refractivity: 85.7184 cm^3
• Polarizability: 33.447803 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%