1-cyclopropyl-2-(2-fluorophenyl)ethane-1,2-dione

• ChemBase ID: 165262
• Molecular Formular: C11H9FO2
• Molecular Mass: 192.1863632
• Monoisotopic Mass: 192.05865775
• SMILES: c1ccc(c(c1)C(=O)C(=O)C1CC1)F
• Canonical SMILES: O=C(C(=O)c1ccccc1F)C1CC1
• InChI: InChI=1S/C11H9FO2/c12-9-4-2-1-3-8(9)11(14)10(13)7-5-6-7/h1-4,7H,5-6H2
• InChIKey: FLCZRRMMACTIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(2-fluorophenyl)ethane-1,2-dione
• IUPAC Traditional name: 1-cyclopropyl-2-(2-fluorophenyl)ethane-1,2-dione
• Synonyms: 1-Cyclopropyl-2-(2-fluorophenyl)ethan-1,2-dione; 2-Fluorophenyl Cyclopropyl Diketone; Cyclopropyl 2-Fluorophenyl Diketone

Database IDs

• PubChem SID: 162259395
• PubChem CID: 59407286

CALCULATED PROPERTIES

• Polarizability: 18.628338 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.480486
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7426112
• LogD (pH = 7.4): 2.7426112
• Log P: 2.7426112
• Molar Refractivity: 49.4224 cm^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C988705

A related substance of the novel platelet inhibitor Prasugrel.