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

• ChemBase ID: 228899
• Molecular Formular: C21H16ClNO2
• Molecular Mass: 349.81024
• Monoisotopic Mass: 349.08695644
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1c(Cl)cccc1)C(=O)O)cccc3
• Canonical SMILES: Clc1ccccc1/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C21H16ClNO2/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(21(24)25)15-8-2-4-11-18(15)23-20(14)16/h1-4,6,8,10-12H,5,7,9H2,(H,24,25)/b14-12+
• InChIKey: XWSGVLPMCPZSSJ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654894
• PubChem SID: 164284809
• PubChem CID: 6519055

CALCULATED PROPERTIES

• Acid pKa: 3.5945954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9886143
• LogD (pH = 7.4): 2.55905
• Log P: 5.7764025
• Molar Refractivity: 99.2451 cm^3
• Polarizability: 39.05103 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 6.251

Product Information

• Purity: 95%