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

• ChemBase ID: 228857
• Molecular Formular: C21H15Cl2NO2
• Molecular Mass: 384.2553
• Monoisotopic Mass: 383.04798409
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1c(c(Cl)ccc1)Cl)C(=O)O)cccc3
• Canonical SMILES: Clc1c(cccc1Cl)/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C21H15Cl2NO2/c22-16-9-4-5-12(19(16)23)11-13-6-3-8-15-18(21(25)26)14-7-1-2-10-17(14)24-20(13)15/h1-2,4-5,7,9-11H,3,6,8H2,(H,25,26)/b13-11+
• InChIKey: WLIJVGZRMQXPPX-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152635
• PubChem SID: 164284767
• PubChem CID: 6245845

CALCULATED PROPERTIES

• Acid pKa: 3.5945709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.592659
• LogD (pH = 7.4): 3.1630945
• Log P: 6.3804803
• Molar Refractivity: 104.0499 cm^3
• Polarizability: 40.933388 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 6.844

Product Information

• Purity: 95%