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

• ChemBase ID: 228851
• Molecular Formular: C22H19NO2
• Molecular Mass: 329.39176
• Monoisotopic Mass: 329.14157885
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(cc1)C)C(=O)O)cccc3
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C22H19NO2/c1-14-9-11-15(12-10-14)13-16-5-4-7-18-20(22(24)25)17-6-2-3-8-19(17)23-21(16)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,25)/b16-13+
• InChIKey: FCHQVXKDDJPZPV-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152637
• PubChem SID: 164284761
• PubChem CID: 6533454

CALCULATED PROPERTIES

• Acid pKa: 3.5949788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8979933
• LogD (pH = 7.4): 2.468429
• Log P: 5.6852636
• Molar Refractivity: 99.4815 cm^3
• Polarizability: 38.99578 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.037

Product Information

• Purity: 95%