ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate

• ChemBase ID: 71054
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C20H21NO4/c1-2-25-17(22)12-4-3-5-13-21-19(23)15-10-6-8-14-9-7-11-16(18(14)15)20(21)24/h6-11H,2-5,12-13H2,1H3
• InChIKey: LKTNERYONFVSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate; ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
• IUPAC Traditional name: ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate; ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
• Synonyms: Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]-trideca-1(13),5,7,9,11- pentaen-3-yl}hexanoate; ethyl 6-{2,4-dioxo-3- azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11- pentaen-3-yl}hexanoate

Database IDs

• MDL Number: MFCD00376486
• PubChem SID: 162036760
• PubChem CID: 2834390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3020725
• LogD (pH = 7.4): 3.3020725
• Log P: 3.3020725
• Molar Refractivity: 94.9204 cm^3
• Polarizability: 37.12972 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; >99%