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

• ChemBase ID: 12579
• Molecular Formular: C10H10ClNO2S
• Molecular Mass: 243.7099
• Monoisotopic Mass: 243.01207725
• SMILES: C1(NC(SC1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNO2S/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: LESQASCTNMKKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(4-chlorophenyl)-1,3-thiazolane-4-carboxylic acid; 2-(4-Chloro-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 34491-29-7
• MDL Number: MFCD00278428
• PubChem SID: 160975886
• PubChem CID: 327597

CALCULATED PROPERTIES

• Acid pKa: 2.6130934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.014401962
• LogD (pH = 7.4): -0.62867737
• Log P: 0.030977124
• Molar Refractivity: 60.0762 cm^3
• Polarizability: 23.968489 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%