(4E)-4-(phenylmethylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228850
• Molecular Formular: C21H17NO2
• Molecular Mass: 315.36518
• Monoisotopic Mass: 315.12592879
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccccc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccccc3)/c2nc2c1cccc2
• InChI: InChI=1S/C21H17NO2/c23-21(24)19-16-10-4-5-12-18(16)22-20-15(9-6-11-17(19)20)13-14-7-2-1-3-8-14/h1-5,7-8,10,12-13H,6,9,11H2,(H,23,24)/b15-13+
• InChIKey: DNYHUHLGVWFVQQ-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(phenylmethylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-(phenylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-Benzylidene-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03152638
• PubChem SID: 164284760
• PubChem CID: 6533453

CALCULATED PROPERTIES

• Acid pKa: 3.594969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.384572
• LogD (pH = 7.4): 1.9550077
• Log P: 5.1718554
• Molar Refractivity: 94.4403 cm^3
• Polarizability: 37.230053 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.538

Product Information

• Purity: 95%