2-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid

• ChemBase ID: 11666
• Molecular Formular: C7H9NO4S
• Molecular Mass: 203.21566
• Monoisotopic Mass: 203.02522877
• SMILES: N1(C(=O)SC(C1=O)CC(=O)O)CC
• Canonical SMILES: CCN1C(=O)C(SC1=O)CC(=O)O
• InChI: InChI=1S/C7H9NO4S/c1-2-8-6(11)4(3-5(9)10)13-7(8)12/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: OEXQUQKCOPKASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
• IUPAC Traditional name: (3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
• Synonyms: (3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid

Database IDs

• CAS Number: 499199-10-9
• MDL Number: MFCD03131884
• PubChem SID: 160974973
• PubChem CID: 2793672

CALCULATED PROPERTIES

• Acid pKa: 3.8023214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4702814
• LogD (pH = 7.4): -3.031643
• Log P: 0.2296721
• Molar Refractivity: 45.7142 cm^3
• Polarizability: 17.987522 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.216

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%