(4E)-4-{[4-(diethylamino)phenyl]methylidene}-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228897
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(N(CC)CC)cc1)C(=O)O)cccc3
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O)CC
• InChI: InChI=1S/C25H26N2O2/c1-3-27(4-2)19-14-12-17(13-15-19)16-18-8-7-10-21-23(25(28)29)20-9-5-6-11-22(20)26-24(18)21/h5-6,9,11-16H,3-4,7-8,10H2,1-2H3,(H,28,29)/b18-16+
• InChIKey: QUWAQVNHTYTWFP-FBMGVBCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-{[4-(diethylamino)phenyl]methylidene}-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-{[4-(diethylamino)phenyl]methylidene}-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-(4-Diethylamino-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03152768
• PubChem SID: 164284807
• PubChem CID: 6518649

CALCULATED PROPERTIES

• Acid pKa: 3.5875456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0399933
• LogD (pH = 7.4): 2.8392375
• Log P: 4.1855655
• Molar Refractivity: 118.3661 cm^3
• Polarizability: 45.731415 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.761

Product Information

• Purity: 95%