3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 44289
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCO
• Canonical SMILES: OCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C14H11NO3/c16-8-7-15-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(15)18/h1-6,16H,7-8H2
• InChIKey: XKPZHSCHHBRGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 2-(2-Hydroxyethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione; 2,3-Dihydro-1,3-dioxo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline

Database IDs

• CAS Number: 5450-40-8
• MDL Number: MFCD00033720
• PubChem SID: 162049052
• PubChem CID: 223681

CALCULATED PROPERTIES

• Acid pKa: 15.553451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2164738
• LogD (pH = 7.4): 1.2164738
• Log P: 1.2164738
• Molar Refractivity: 66.954 cm^3
• Polarizability: 25.934057 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%