(4E)-4-[(4-nitrophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228914
• Molecular Formular: C21H16N2O4
• Molecular Mass: 360.36274
• Monoisotopic Mass: 360.111007
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc([N+](=O)[O-])cc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccc(cc3)[N+](=O)[O-])/c2nc2c1cccc2
• InChI: InChI=1S/C21H16N2O4/c24-21(25)19-16-5-1-2-7-18(16)22-20-14(4-3-6-17(19)20)12-13-8-10-15(11-9-13)23(26)27/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+
• InChIKey: QPEPMDUUYSZMDB-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-nitrophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-(4-Nitro-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03152634
• PubChem SID: 164284824
• PubChem CID: 5938330

CALCULATED PROPERTIES

• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 3.5949433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3245564
• LogD (pH = 7.4): 1.8949918
• Log P: 5.1118746
• Molar Refractivity: 101.765 cm^3
• Polarizability: 39.02554 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.281

Product Information

• Purity: 95%