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

• ChemBase ID: 228873
• Molecular Formular: C23H23NO2S
• Molecular Mass: 377.49922
• Monoisotopic Mass: 377.14494998
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1sccc1)C(C)(C)C
• Canonical SMILES: OC(=O)c1c2CC(C/C(=C\c3cccs3)/c2nc2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C23H23NO2S/c1-23(2,3)15-11-14(12-16-7-6-10-27-16)21-18(13-15)20(22(25)26)17-8-4-5-9-19(17)24-21/h4-10,12,15H,11,13H2,1-3H3,(H,25,26)/b14-12+
• InChIKey: MXAVFUOLNGHXQN-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654889
• PubChem SID: 164284783
• PubChem CID: 6247098

CALCULATED PROPERTIES

• Acid pKa: 3.5915666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.615149
• LogD (pH = 7.4): 3.186201
• Log P: 6.5393686
• Molar Refractivity: 109.5035 cm^3
• Polarizability: 43.209724 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.03

Product Information

• Purity: 95%