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

• ChemBase ID: 228858
• Molecular Formular: C21H16N2O4
• Molecular Mass: 360.36274
• Monoisotopic Mass: 360.111007
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1cc([N+](=O)[O-])ccc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3cccc(c3)[N+](=O)[O-])/c2nc2c1cccc2
• InChI: InChI=1S/C21H16N2O4/c24-21(25)19-16-8-1-2-10-18(16)22-20-14(6-4-9-17(19)20)11-13-5-3-7-15(12-13)23(26)27/h1-3,5,7-8,10-12H,4,6,9H2,(H,24,25)/b14-11+
• InChIKey: OBICDYRXQOLKBN-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147409
• PubChem SID: 164284768
• PubChem CID: 6246628

CALCULATED PROPERTIES

• Acid pKa: 3.5949283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.324556
• LogD (pH = 7.4): 1.8949916
• Log P: 5.111895
• Molar Refractivity: 101.765 cm^3
• Polarizability: 39.025513 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 5.281

Product Information

• Purity: 95%