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

• ChemBase ID: 228859
• Molecular Formular: C19H15NO2S
• Molecular Mass: 321.3929
• Monoisotopic Mass: 321.08234973
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1sccc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3cccs3)/c2nc2c1cccc2
• InChI: InChI=1S/C19H15NO2S/c21-19(22)17-14-7-1-2-9-16(14)20-18-12(5-3-8-15(17)18)11-13-6-4-10-23-13/h1-2,4,6-7,9-11H,3,5,8H2,(H,21,22)/b12-11+
• InChIKey: FCOGZYVBNZBOQP-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(thiophen-2-ylmethylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-Thiophen-2-ylmethylene-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03152632
• PubChem SID: 164284769
• PubChem CID: 6246629

CALCULATED PROPERTIES

• Acid pKa: 3.5930393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2974226
• LogD (pH = 7.4): 1.8678707
• Log P: 5.220715
• Molar Refractivity: 91.3302 cm^3
• Polarizability: 35.831074 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 5.184

Product Information

• Purity: 95%