1,3-thiazolidine-2,4-dicarboxylic acid

• ChemBase ID: 41032
• Molecular Formular: C5H7NO4S
• Molecular Mass: 177.17838
• Monoisotopic Mass: 177.00957871
• SMILES: N1C(C(=O)O)CSC1C(=O)O
• Canonical SMILES: OC(=O)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)
• InChIKey: DAXBISKSIDBYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazolidine-2,4-dicarboxylic acid
• IUPAC Traditional name: tidiacic
• Synonyms: 1,3-Thiazolane-2,4-dicarboxylic acid; Tidiacic

Database IDs

• CAS Number: 30097-06-4
• MDL Number: MFCD00145399
• PubChem SID: 162045795
• PubChem CID: 72150
• Unique Ingredient Identifier: F39KSS6R80
• Wikipedia Title: Tidiacic

CALCULATED PROPERTIES

• Acid pKa: 1.9476926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.2945895
• LogD (pH = 7.4): -6.651125
• Log P: -2.8266032
• Molar Refractivity: 36.8185 cm^3
• Polarizability: 15.058925 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%