ethyl 4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

• ChemBase ID: 118335
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(c(=O)c2c3n(c1)CCCc3ccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2CCCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C15H15NO3/c1-2-19-15(18)12-9-16-8-4-6-10-5-3-7-11(13(10)16)14(12)17/h3,5,7,9H,2,4,6,8H2,1H3
• InChIKey: OQWNFOYXWMVJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraene-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraene-3-carboxylate
• Synonyms: ethyl 1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylate

Database IDs

• MDL Number: MFCD04054558
• PubChem SID: 162091163
• PubChem CID: 1531802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.593598
• LogD (pH = 7.4): 2.593598
• Log P: 2.593598
• Molar Refractivity: 72.7561 cm^3
• Polarizability: 27.084145 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.627

Product Information

• Purity: 95+%