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

• ChemBase ID: 230802
• Molecular Formular: C18H12N2O2
• Molecular Mass: 288.30008
• Monoisotopic Mass: 288.08987763
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H12N2O2/c19-12-7-9-13(10-8-12)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,19H2
• InChIKey: ZMJZCOQYUBLDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25287-05-2
• MDL Number: MFCD01204285
• PubChem SID: 164286712
• PubChem CID: 692541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7337606
• LogD (pH = 7.4): 2.735585
• Log P: 2.7356083
• Molar Refractivity: 85.1397 cm^3
• Polarizability: 32.76108 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.34

Product Information

• Purity: 95%