(4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228883
• Molecular Formular: C22H17NO4
• Molecular Mass: 359.37468
• Monoisotopic Mass: 359.11575803
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1cc2c(OCO2)cc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccc4c(c3)OCO4)/c2nc2c1cccc2
• InChI: InChI=1S/C22H17NO4/c24-22(25)20-15-5-1-2-7-17(15)23-21-14(4-3-6-16(20)21)10-13-8-9-18-19(11-13)27-12-26-18/h1-2,5,7-11H,3-4,6,12H2,(H,24,25)/b14-10+
• InChIKey: UCULWJOGCNNOQC-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-Benzo[1,3]dioxol-5-ylmethylene-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03478303
• PubChem SID: 164284793
• PubChem CID: 6247124

CALCULATED PROPERTIES

• Acid pKa: 3.5949402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0078053
• LogD (pH = 7.4): 1.578241
• Log P: 4.795128
• Molar Refractivity: 100.2072 cm^3
• Polarizability: 39.636814 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.103

Product Information

• Purity: 95%