4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 39826
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n12c(=O)c(c(c3c1c(CCC2)ccc3)O)CCC
• Canonical SMILES: CCCc1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H17NO2/c1-2-5-12-14(17)11-8-3-6-10-7-4-9-16(13(10)11)15(12)18/h3,6,8,17H,2,4-5,7,9H2,1H3
• InChIKey: YNKWZUUUFSSUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one; 4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0?,??]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one; 4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0?,??]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-Hydroxy-6-propyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Database IDs

• MDL Number: MFCD03791142
• PubChem SID: 161003133
• PubChem CID: 54678795

CALCULATED PROPERTIES

• Acid pKa: 7.3479958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.470685
• LogD (pH = 7.4): 2.1497104
• Log P: 2.4768064
• Molar Refractivity: 71.7571 cm^3
• Polarizability: 27.077509 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%