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

• ChemBase ID: 269523
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: N1(C(=O)C(C)(C)C)C(C(=O)O)CSC1
• Canonical SMILES: O=C(C(C)(C)C)N1CSCC1C(=O)O
• InChI: InChI=1S/C9H15NO3S/c1-9(2,3)8(13)10-5-14-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
• InChIKey: QBOICUCFKNPNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-(2,2-dimethylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09933564
• PubChem SID: 164325433
• PubChem CID: 19823286

CALCULATED PROPERTIES

• Acid pKa: 3.97154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3640868
• LogD (pH = 7.4): -2.0024266
• Log P: 1.1727412
• Molar Refractivity: 54.0924 cm^3
• Polarizability: 21.433481 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%