2-(3-amino-4-fluorophenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 261680
• Molecular Formular: C9H11FN2O2S
• Molecular Mass: 230.2592432
• Monoisotopic Mass: 230.05252682
• SMILES: S1(=O)(=O)N(c2cc(c(cc2)F)N)CCC1
• Canonical SMILES: Fc1ccc(cc1N)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H11FN2O2S/c10-8-3-2-7(6-9(8)11)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5,11H2
• InChIKey: QQTJCVCJNLNKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-fluorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(3-amino-4-fluorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(3-amino-4-fluorophenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD09809829
• PubChem SID: 164317590
• PubChem CID: 24688920

CALCULATED PROPERTIES

• Acid pKa: 18.911758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07582687
• LogD (pH = 7.4): -0.07554257
• Log P: -0.07553894
• Molar Refractivity: 55.5749 cm^3
• Polarizability: 21.344246 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.259

Product Information

• Purity: 95%