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

• ChemBase ID: 230737
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1ccc(N(C)C)cc1)C
• Canonical SMILES: CC1C/C(=C\c2ccc(cc2)N(C)C)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C24H24N2O2/c1-15-12-17(14-16-8-10-18(11-9-16)26(2)3)23-20(13-15)22(24(27)28)19-6-4-5-7-21(19)25-23/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)/b17-14+
• InChIKey: UQRGKXSRIBANQM-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949004
• PubChem SID: 164286647
• PubChem CID: 5823773

CALCULATED PROPERTIES

• Acid pKa: 3.5611079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7398748
• LogD (pH = 7.4): 2.3595202
• Log P: 4.351205
• Molar Refractivity: 113.4175 cm^3
• Polarizability: 43.885265 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.222

Product Information

• Purity: 95%