2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269759
• Molecular Formular: C10H9F2NO2S
• Molecular Mass: 245.2457664
• Monoisotopic Mass: 245.03220597
• SMILES: C1(NC(C(=O)O)CS1)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1F)F
• InChI: InChI=1S/C10H9F2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)
• InChIKey: XSVQIJYCIWPGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02111582
• PubChem SID: 164325669
• PubChem CID: 3291574

CALCULATED PROPERTIES

• Acid pKa: 2.3341904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25413173
• LogD (pH = 7.4): -1.2443223
• Log P: -0.13106446
• Molar Refractivity: 55.7042 cm^3
• Polarizability: 21.572632 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.099

Product Information

• Purity: 95%