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

• ChemBase ID: 14017
• Molecular Formular: C10H10FNO2S
• Molecular Mass: 227.2553032
• Monoisotopic Mass: 227.04162779
• SMILES: C1(c2ccc(cc2)F)NC(CS1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1)F
• InChI: InChI=1S/C10H10FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)
• InChIKey: GPKWJQGAXZSDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid; 2-(4-Fluorophenyl)-4-thiazolidinecarboxylic acid; (R)-2-(4-Fluoro-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 69570-82-7
• MDL Number: MFCD01067253
• PubChem SID: 160977324
• PubChem CID: 2827731

CALCULATED PROPERTIES

• Acid pKa: 2.590838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44131607
• LogD (pH = 7.4): -1.1055927
• Log P: -0.42319068
• Molar Refractivity: 55.4878 cm^3
• Polarizability: 21.787283 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.866
• Hydrophobicity(logP): -0.242

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%