1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 34703
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: C1(C(=O)O)NCSC1
• Canonical SMILES: OC(=O)C1CSCN1
• InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
• InChIKey: DZLNHFMRPBPULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: L-thioproline
• Synonyms: 1,3-Thiazolidine-4-carboxylic acid; thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 2756-91-4; 444-27-9
• MDL Number: MFCD00128958
• PubChem SID: 160998010
• PubChem CID: 9934

CALCULATED PROPERTIES

• Acid pKa: 2.5915701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.683327
• LogD (pH = 7.4): -2.8394518
• Log P: -2.6825848
• Molar Refractivity: 30.8241 cm^3
• Polarizability: 12.540595 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%