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

• ChemBase ID: 230735
• Molecular Formular: C22H19NO2
• Molecular Mass: 329.39176
• Monoisotopic Mass: 329.14157885
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1ccccc1)C
• Canonical SMILES: CC1C/C(=C\c2ccccc2)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)/b16-13+
• InChIKey: ATJAFMBXOWIHEQ-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949002
• PubChem SID: 164286645
• PubChem CID: 5941734

CALCULATED PROPERTIES

• Acid pKa: 3.5937479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6708503
• LogD (pH = 7.4): 2.2417681
• Log P: 5.45936
• Molar Refractivity: 98.9889 cm^3
• Polarizability: 39.07661 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.057

Product Information

• Purity: 95%