(4E)-4-(furan-2-ylmethylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228913
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1occc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccco3)/c2nc2c1cccc2
• InChI: InChI=1S/C19H15NO3/c21-19(22)17-14-7-1-2-9-16(14)20-18-12(5-3-8-15(17)18)11-13-6-4-10-23-13/h1-2,4,6-7,9-11H,3,5,8H2,(H,21,22)/b12-11+
• InChIKey: JEPMFTHJOIMUBS-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(furan-2-ylmethylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-Furan-2-ylmethylene-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03653091
• PubChem SID: 164284823
• PubChem CID: 5926580

CALCULATED PROPERTIES

• Acid pKa: 3.5907583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4447415
• LogD (pH = 7.4): 1.0152109
• Log P: 4.36808
• Molar Refractivity: 86.8312 cm^3
• Polarizability: 34.04444 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.714

Product Information

• Purity: 95%