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

• ChemBase ID: 158533
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1ccc2c(c1)c(=O)c1cccc(c1[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c1ccccc1c2=O
• InChI: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18)
• InChIKey: BATAOFZEDHPRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-9,10-dihydroacridine-4-carboxylic acid
• IUPAC Traditional name: 9-oxo-10H-acridine-4-carboxylic acid
• Synonyms: 4-Carboxy-9-acridanone

Database IDs

• CAS Number: 24782-64-7
• MDL Number: MFCD00957937
• PubChem SID: 24879117; 162252669
• PubChem CID: 3560758

CALCULATED PROPERTIES

• Acid pKa: 3.6223106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.983031
• LogD (pH = 7.4): 0.5217385
• Log P: 3.8568618
• Molar Refractivity: 66.3179 cm^3
• Polarizability: 24.714245 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 408 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H9NO3