5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxylic acid

• ChemBase ID: 60163
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: c1cc(c2c(c1)c(=O)c1c([nH]2)c(ccc1)C(=O)O)OC
• Canonical SMILES: COc1cccc2c1[nH]c1c(cccc1c2=O)C(=O)O
• InChI: InChI=1S/C15H11NO4/c1-20-11-7-3-5-9-13(11)16-12-8(14(9)17)4-2-6-10(12)15(18)19/h2-7H,1H3,(H,16,17)(H,18,19)
• InChIKey: ZDSRKZQRHDTJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxylic acid
• IUPAC Traditional name: 5-methoxy-9-oxo-10H-acridine-4-carboxylic acid
• Synonyms: 5-Methoxy-9-oxo-9,10-dihydroacridine-4-carboxylic acid; 9,10-Dihydro-5-methoxy-9-oxo-4-acridinecarboxylic Acid

Database IDs

• CAS Number: 88377-31-5
• MDL Number: MFCD09955193
• PubChem SID: 162025904
• PubChem CID: 11108386

CALCULATED PROPERTIES

• Acid pKa: 3.562896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7680584
• LogD (pH = 7.4): 0.3435599
• Log P: 3.6991904
• Molar Refractivity: 72.7811 cm^3
• Polarizability: 27.2498 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Greenish Yellow Solid
• Melting Point: >305°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - D449200

Intermediate for the preparation of Elacridar.