(2S,4R)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 255863
• Molecular Formular: C5H6F3NO2S
• Molecular Mass: 201.1668496
• Monoisotopic Mass: 201.0071341
• SMILES: N1[C@H](C(F)(F)F)SC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CS[C@H](N1)C(F)(F)F
• InChI: InChI=1S/C5H6F3NO2S/c6-5(7,8)4-9-2(1-12-4)3(10)11/h2,4,9H,1H2,(H,10,11)/t2-,4-/m0/s1
• InChIKey: WJKBKOHUPXFCJI-OKKQSCSOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444518
• PubChem SID: 164311773
• PubChem CID: 7745000

CALCULATED PROPERTIES

• Acid pKa: 3.5310497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99884725
• LogD (pH = 7.4): -2.369915
• Log P: 1.0108408
• Molar Refractivity: 36.1089 cm^3
• Polarizability: 14.079397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%