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

• ChemBase ID: 228903
• Molecular Formular: C21H15Cl2NO2
• Molecular Mass: 384.2553
• Monoisotopic Mass: 383.04798409
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1cc(c(cc1)Cl)Cl)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccc(c(c3)Cl)Cl)/c2nc2c1cccc2
• InChI: InChI=1S/C21H15Cl2NO2/c22-16-9-8-12(11-17(16)23)10-13-4-3-6-15-19(21(25)26)14-5-1-2-7-18(14)24-20(13)15/h1-2,5,7-11H,3-4,6H2,(H,25,26)/b13-10+
• InChIKey: IZCYJOSBAPLKSB-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476307
• PubChem SID: 164284813
• PubChem CID: 5853292

CALCULATED PROPERTIES

• Acid pKa: 3.5949454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5926614
• LogD (pH = 7.4): 3.163097
• Log P: 6.3799767
• Molar Refractivity: 104.0499 cm^3
• Polarizability: 40.92668 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98 - 105°C
• Hydrophobicity(logP): 6.844

Product Information

• Purity: 95%