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

• ChemBase ID: 231001
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c12/C(=C/c3c(c(OC)ccc3)OC)/CC(Cc1c(c1c(n2)cccc1)C(=O)O)C
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\CC(C)Cc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C24H23NO4/c1-14-11-16(13-15-7-6-10-20(28-2)23(15)29-3)22-18(12-14)21(24(26)27)17-8-4-5-9-19(17)25-22/h4-10,13-14H,11-12H2,1-3H3,(H,26,27)/b16-13+
• InChIKey: FBYDLGAYDZRFSK-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03951473
• PubChem SID: 164286911
• PubChem CID: 5927851

CALCULATED PROPERTIES

• Acid pKa: 3.5931094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3555033
• LogD (pH = 7.4): 1.9264215
• Log P: 5.144874
• Molar Refractivity: 111.9153 cm^3
• Polarizability: 44.06298 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.715

Product Information

• Purity: 95%