3-(4-hydroxyphenyl)-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 113094
• Molecular Formular: C18H11NO3
• Molecular Mass: 289.28484
• Monoisotopic Mass: 289.07389322
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H11NO3/c20-13-9-7-12(8-10-13)19-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(19)22/h1-10,20H
• InChIKey: MBOMACZFYPHXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 2-(4-Hydroxy-phenyl)-benzo[de]isoquinoline-1,3-dione

Database IDs

• CAS Number: 6914-99-4
• MDL Number: MFCD00539982
• PubChem SID: 162098299
• PubChem CID: 745381

CALCULATED PROPERTIES

• Acid pKa: 8.983695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2608273
• LogD (pH = 7.4): 3.2498593
• Log P: 3.260969
• Molar Refractivity: 82.4202 cm^3
• Polarizability: 32.211857 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.637

Product Information

• Purity: 95+%