(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228877
• Molecular Formular: C21H15ClFNO2
• Molecular Mass: 367.8007032
• Monoisotopic Mass: 367.07753463
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1c(F)cccc1Cl)C(=O)O)cccc3
• Canonical SMILES: Fc1cccc(c1/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O)Cl
• InChI: InChI=1S/C21H15ClFNO2/c22-16-8-4-9-17(23)15(16)11-12-5-3-7-14-19(21(25)26)13-6-1-2-10-18(13)24-20(12)14/h1-2,4,6,8-11H,3,5,7H2,(H,25,26)/b12-11+
• InChIKey: IQSZSIBCBOQZIZ-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-(2-Chloro-6-fluoro-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03970385
• PubChem SID: 164284787
• PubChem CID: 6247102

CALCULATED PROPERTIES

• Acid pKa: 3.5938854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1313114
• LogD (pH = 7.4): 2.7017474
• Log P: 5.920058
• Molar Refractivity: 99.4615 cm^3
• Polarizability: 38.69508 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.394

Product Information

• Purity: 95%