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

• ChemBase ID: 228855
• Molecular Formular: C22H19NO3
• Molecular Mass: 345.39116
• Monoisotopic Mass: 345.13649347
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(cc1)OC)C(=O)O)cccc3
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C22H19NO3/c1-26-16-11-9-14(10-12-16)13-15-5-4-7-18-20(22(24)25)17-6-2-3-8-19(17)23-21(15)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,25)/b15-13+
• InChIKey: AMSBESPIMWAFGZ-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725440
• PubChem SID: 164284765
• PubChem CID: 6533458

CALCULATED PROPERTIES

• Acid pKa: 3.5949848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2269008
• LogD (pH = 7.4): 1.7973365
• Log P: 5.014163
• Molar Refractivity: 100.9035 cm^3
• Polarizability: 39.715546 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 5.457

Product Information

• Purity: 95%