(4E)-4-{[4-(dimethylamino)phenyl]methylidene}-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228853
• Molecular Formular: C23H22N2O2
• Molecular Mass: 358.43298
• Monoisotopic Mass: 358.16812795
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(N(C)C)cc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccc(cc3)N(C)C)/c2nc2c1cccc2
• InChI: InChI=1S/C23H22N2O2/c1-25(2)17-12-10-15(11-13-17)14-16-6-5-8-19-21(23(26)27)18-7-3-4-9-20(18)24-22(16)19/h3-4,7,9-14H,5-6,8H2,1-2H3,(H,26,27)/b16-14+
• InChIKey: PIINAXLADFXBHN-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-(4-Dimethylamino-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03152631
• PubChem SID: 164284763
• PubChem CID: 6533456

CALCULATED PROPERTIES

• Acid pKa: 3.5622225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4535198
• LogD (pH = 7.4): 2.0727606
• Log P: 4.0643177
• Molar Refractivity: 108.8689 cm^3
• Polarizability: 42.039127 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.703

Product Information

• Purity: 95%