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

• ChemBase ID: 12610
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: C1(NC(SC1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1)C
• InChI: InChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
• InChIKey: HTRWLFRKMUVNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59668-69-8
• MDL Number: MFCD01361064
• PubChem SID: 160975917
• PubChem CID: 569775

CALCULATED PROPERTIES

• Acid pKa: 3.0416608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.014618174
• LogD (pH = 7.4): -0.5045671
• Log P: 0.022012036
• Molar Refractivity: 60.3126 cm^3
• Polarizability: 23.832499 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.011

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%