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

• ChemBase ID: 228887
• Molecular Formular: C25H25NO2
• Molecular Mass: 371.4715
• Monoisotopic Mass: 371.18852905
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(C(C)(C)C)cc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccc(cc3)C(C)(C)C)/c2nc2c1cccc2
• InChI: InChI=1S/C25H25NO2/c1-25(2,3)18-13-11-16(12-14-18)15-17-7-6-9-20-22(24(27)28)19-8-4-5-10-21(19)26-23(17)20/h4-5,8,10-15H,6-7,9H2,1-3H3,(H,27,28)/b17-15+
• InChIKey: JLYYFFPVASOOPO-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478304
• PubChem SID: 164284797
• PubChem CID: 6517000

CALCULATED PROPERTIES

• Acid pKa: 3.5949764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9296284
• LogD (pH = 7.4): 3.500064
• Log P: 6.716902
• Molar Refractivity: 113.1062 cm^3
• Polarizability: 44.533295 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.364

Product Information

• Purity: 95%