3-acetyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 13037
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: C1(N(CSC1)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)
• InChIKey: WXTBYSIPOKXCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-acetyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-acetyl-1,3-thiazolidine-4-carboxylic acid; 3-Acetyl-thiazolidine-4-carboxylic acid; 3-Acetylthiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 5025-82-1; 24877-72-3
• MDL Number: MFCD00070139
• PubChem SID: 160976344
• PubChem CID: 98928

CALCULATED PROPERTIES

• Acid pKa: 3.6729527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4517303
• LogD (pH = 7.4): -3.942964
• Log P: -0.6267953
• Molar Refractivity: 40.39 cm^3
• Polarizability: 15.969985 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.186

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds