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

• ChemBase ID: 228911
• Molecular Formular: C21H17NO3
• Molecular Mass: 331.36458
• Monoisotopic Mass: 331.12084341
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(cc1)O)C(=O)O)cccc3
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C21H17NO3/c23-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)22-20(14)17/h1-2,5,7-12,23H,3-4,6H2,(H,24,25)/b14-12+
• InChIKey: RBZGMDZGZGUXIP-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653096
• PubChem SID: 164284821
• PubChem CID: 5912031

CALCULATED PROPERTIES

• Acid pKa: 3.5949848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.080958
• LogD (pH = 7.4): 1.6475852
• Log P: 4.868268
• Molar Refractivity: 96.4212 cm^3
• Polarizability: 37.79627 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.871

Product Information

• Purity: 95%